============================================================================= 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 -0.057 -3.540 -11.204 -99.200 -91.000 PHE 8 1.000 12.061 -12.106 -17.903 -99.200 -91.000 TYR 9 0.840 9.458 -19.839 -20.563 -99.200 -91.000 HIS 15 0.900 17.449 -19.371 -15.137 -99.200 -91.000 PHE 32 1.000 22.239 -11.230 -10.512 -99.200 -91.000 HIS 36 0.900 21.323 -6.583 -14.633 -99.200 -91.000 TYR 43 0.840 23.353 3.385 -12.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1oA3 LYS 21 H 0.02 0.05 0.03 -0.55 8.42 7.97 2k1oA3 LYS 21 HA 0.03 -0.06 0.21 -0.75 4.32 3.74 2k1oA3 LYS 21 HB2 0.02 -0.02 -0.01 -0.04 1.87 1.82 2k1oA3 LYS 21 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 2k1oA3 LYS 21 HG2 0.01 0.00 0.04 -0.04 1.46 1.48 2k1oA3 LYS 21 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2k1oA3 LYS 21 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2k1oA3 LYS 21 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2k1oA3 LYS 21 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2k1oA3 LYS 21 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 2k1oA3 ARG 22 H 0.06 0.23 0.14 -0.55 8.46 8.33 2k1oA3 ARG 22 HA 0.06 0.13 0.67 -0.75 4.34 4.44 2k1oA3 ARG 22 HB2 0.16 -0.03 -0.03 -0.04 1.90 1.97 2k1oA3 ARG 22 HB3 0.21 0.04 0.01 -0.04 1.80 2.01 2k1oA3 ARG 22 HG2 0.06 -0.06 -0.39 -0.04 1.67 1.24 2k1oA3 ARG 22 HG3 0.12 -0.00 -0.07 -0.04 1.67 1.67 2k1oA3 ARG 22 HD2 0.03 -0.02 0.06 -0.04 3.22 3.25 2k1oA3 ARG 22 HD3 0.03 0.15 0.17 -0.04 3.22 3.53 2k1oA3 ASN 23 H 0.06 0.25 0.18 -0.55 8.53 8.47 2k1oA3 ASN 23 HA 0.17 0.14 0.78 -0.75 4.76 5.10 2k1oA3 ASN 23 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.84 2k1oA3 ASN 23 HB3 0.05 0.03 -0.00 -0.04 2.79 2.82 2k1oA3 ASN 23 HD21 0.06 -0.01 0.08 -0.04 7.03 7.12 2k1oA3 ASN 23 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 2k1oA3 PHE 24 H 0.21 0.25 0.18 -0.55 8.34 8.43 2k1oA3 PHE 24 HA 0.00 0.11 0.77 -0.75 4.62 4.74 2k1oA3 PHE 24 HB2 0.00 -0.01 0.01 -0.04 3.15 3.11 2k1oA3 PHE 24 HB3 0.00 0.08 -0.04 -0.04 3.06 3.06 2k1oA3 PHE 24 HD2 0.00 -0.05 -0.26 -0.04 7.28 6.93 2k1oA3 PHE 24 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2k1oA3 PHE 24 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2k1oA3 SER 25 H 0.05 0.15 0.17 -0.55 8.46 8.28 2k1oA3 SER 25 HA 0.06 0.17 0.74 -0.75 4.49 4.71 2k1oA3 SER 25 HB2 0.01 0.02 0.01 -0.04 3.95 3.96 2k1oA3 SER 25 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.81 2k1oA3 VAL 26 H 0.06 0.22 0.17 -0.55 8.24 8.15 2k1oA3 VAL 26 HA 0.11 0.15 0.79 -0.75 4.13 4.42 2k1oA3 VAL 26 HB 0.13 -0.02 0.07 -0.04 2.12 2.25 2k1oA3 VAL 26 HG13 0.24 -0.00 -0.11 -0.04 0.97 1.06 2k1oA3 VAL 26 HG23 0.08 0.02 -0.20 -0.04 0.95 0.81 2k1oA3 THR 27 H 0.17 0.26 0.08 -0.55 8.28 8.25 2k1oA3 THR 27 HA -0.06 0.07 0.76 -0.75 4.39 4.40 2k1oA3 THR 27 HB -0.02 0.06 -0.13 -0.04 4.32 4.18 2k1oA3 THR 27 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 2k1oA3 PHE 28 H -0.39 0.23 0.16 -0.55 8.34 7.78 2k1oA3 PHE 28 HA 0.00 0.13 0.57 -0.75 4.62 4.57 2k1oA3 PHE 28 HB2 0.06 -0.03 0.16 -0.04 3.15 3.30 2k1oA3 PHE 28 HB3 0.02 0.11 -0.13 -0.04 3.06 3.02 2k1oA3 PHE 28 HD2 0.03 0.04 -0.28 -0.04 7.28 7.02 2k1oA3 PHE 28 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.20 2k1oA3 PHE 28 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 2k1oA3 TYR 29 H 0.42 0.22 0.18 -0.55 8.29 8.56 2k1oA3 TYR 29 HA -0.01 0.12 0.85 -0.75 4.56 4.76 2k1oA3 TYR 29 HB2 0.08 -0.01 0.05 -0.04 3.06 3.14 2k1oA3 TYR 29 HB3 0.05 0.06 -0.01 -0.04 2.98 3.04 2k1oA3 TYR 29 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2k1oA3 TYR 29 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2k1oA3 LEU 30 H 0.24 0.23 0.18 -0.55 8.37 8.46 2k1oA3 LEU 30 HA 0.18 0.17 0.57 -0.75 4.35 4.53 2k1oA3 LEU 30 HB2 0.23 0.00 -0.02 -0.04 1.64 1.81 2k1oA3 LEU 30 HB3 0.16 -0.11 0.13 -0.04 1.64 1.78 2k1oA3 LEU 30 HG 0.38 -0.02 -0.45 -0.04 1.64 1.50 2k1oA3 LEU 30 HD13 0.21 0.01 -0.10 -0.04 0.93 1.01 2k1oA3 LEU 30 HD23 0.20 0.04 0.06 -0.04 0.89 1.15 2k1oA3 SER 31 H 0.11 0.13 0.16 -0.55 8.46 8.32 2k1oA3 SER 31 HA 0.05 0.20 0.68 -0.75 4.49 4.66 2k1oA3 SER 31 HB2 0.06 -0.09 0.13 -0.04 3.95 4.00 2k1oA3 SER 31 HB3 0.04 -0.00 0.11 -0.04 3.93 4.04 2k1oA3 LYS 32 H 0.03 0.26 0.18 -0.55 8.42 8.33 2k1oA3 LYS 32 HA 0.03 0.10 0.37 -0.75 4.32 4.06 2k1oA3 LYS 32 HB2 0.00 0.07 0.17 -0.04 1.87 2.08 2k1oA3 LYS 32 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 2k1oA3 LYS 32 HG2 0.00 -0.01 0.05 -0.04 1.46 1.47 2k1oA3 LYS 32 HG3 -0.00 0.07 0.03 -0.04 1.46 1.51 2k1oA3 LYS 32 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 2k1oA3 LYS 32 HD3 0.02 -0.04 -0.38 -0.04 1.68 1.23 2k1oA3 LYS 32 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2k1oA3 LYS 32 HE3 0.00 0.04 -0.01 -0.04 2.99 2.97 2k1oA3 GLU 33 H 0.04 0.11 -0.14 -0.55 8.60 8.05 2k1oA3 GLU 33 HA 0.03 0.12 0.41 -0.75 4.29 4.10 2k1oA3 GLU 33 HB2 0.03 -0.04 0.09 -0.04 2.09 2.12 2k1oA3 GLU 33 HB3 0.02 0.08 0.02 -0.04 1.99 2.08 2k1oA3 GLU 33 HG2 0.02 0.07 0.03 -0.04 2.34 2.41 2k1oA3 GLU 33 HG3 0.02 -0.08 0.04 -0.04 2.34 2.27 2k1oA3 GLU 34 H 0.06 0.06 -0.18 -0.55 8.60 8.00 2k1oA3 GLU 34 HA 0.04 0.10 0.50 -0.75 4.29 4.17 2k1oA3 GLU 34 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 2k1oA3 GLU 34 HB3 0.09 -0.02 0.19 -0.04 1.99 2.21 2k1oA3 GLU 34 HG2 0.09 -0.02 0.02 -0.04 2.34 2.40 2k1oA3 GLU 34 HG3 0.07 0.02 -0.23 -0.04 2.34 2.16 2k1oA3 HIS 35 H 0.16 0.63 -0.11 -0.55 8.41 8.54 2k1oA3 HIS 35 HA 0.02 0.01 0.36 -0.75 4.63 4.27 2k1oA3 HIS 35 HB2 0.03 0.04 -0.05 -0.04 3.26 3.24 2k1oA3 HIS 35 HB3 0.01 0.09 0.04 -0.04 3.20 3.29 2k1oA3 HIS 35 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.83 2k1oA3 HIS 35 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2k1oA3 ASP 36 H 0.10 0.57 -0.13 -0.55 8.40 8.40 2k1oA3 ASP 36 HA 0.04 0.00 0.44 -0.75 4.63 4.36 2k1oA3 ASP 36 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 2k1oA3 ASP 36 HB3 0.03 0.08 0.20 -0.04 2.70 2.97 2k1oA3 VAL 37 H 0.01 0.53 -0.10 -0.55 8.24 8.13 2k1oA3 VAL 37 HA -0.03 0.02 0.47 -0.75 4.13 3.85 2k1oA3 VAL 37 HB 0.01 0.07 0.23 -0.04 2.12 2.39 2k1oA3 VAL 37 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2k1oA3 VAL 37 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2k1oA3 LEU 38 H -0.04 0.67 -0.03 -0.55 8.37 8.44 2k1oA3 LEU 38 HA -0.07 0.02 0.40 -0.75 4.35 3.94 2k1oA3 LEU 38 HB2 -0.15 0.07 0.13 -0.04 1.64 1.66 2k1oA3 LEU 38 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 2k1oA3 LEU 38 HG 0.00 0.10 0.04 -0.04 1.64 1.74 2k1oA3 LEU 38 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2k1oA3 LEU 38 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.89 2k1oA3 ARG 39 H -0.13 0.65 -0.18 -0.55 8.46 8.25 2k1oA3 ARG 39 HA -0.19 -0.09 0.42 -0.75 4.34 3.72 2k1oA3 ARG 39 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 2k1oA3 ARG 39 HB3 -0.03 0.13 0.20 -0.04 1.80 2.05 2k1oA3 ARG 39 HG2 -0.05 0.02 -0.11 -0.04 1.67 1.49 2k1oA3 ARG 39 HG3 -0.03 -0.10 0.04 -0.04 1.67 1.53 2k1oA3 ARG 39 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2k1oA3 ARG 39 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2k1oA3 ARG 40 H -0.10 0.61 -0.05 -0.55 8.46 8.37 2k1oA3 ARG 40 HA -0.09 0.01 0.49 -0.75 4.34 4.00 2k1oA3 ARG 40 HB2 -0.07 0.11 0.20 -0.04 1.90 2.11 2k1oA3 ARG 40 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.73 2k1oA3 ARG 40 HG2 -0.04 -0.04 0.04 -0.04 1.67 1.59 2k1oA3 ARG 40 HG3 -0.04 0.09 0.10 -0.04 1.67 1.78 2k1oA3 ARG 40 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 2k1oA3 ARG 40 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 2k1oA3 LEU 41 H -0.19 0.59 -0.06 -0.55 8.37 8.17 2k1oA3 LEU 41 HA -0.14 0.04 0.38 -0.75 4.35 3.88 2k1oA3 LEU 41 HB2 -0.12 0.16 0.13 -0.04 1.64 1.77 2k1oA3 LEU 41 HB3 -0.33 0.01 0.03 -0.04 1.64 1.31 2k1oA3 LEU 41 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 2k1oA3 LEU 41 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.96 2k1oA3 LEU 41 HD23 0.15 -0.00 0.00 -0.04 0.89 1.00 2k1oA3 ALA 42 H -0.76 0.62 -0.19 -0.55 8.40 7.53 2k1oA3 ALA 42 HA -0.84 0.03 0.52 -0.75 4.34 3.30 2k1oA3 ALA 42 HB3 -0.49 0.01 -0.02 -0.04 1.41 0.87 2k1oA3 ASP 43 H -0.21 0.72 -0.01 -0.55 8.40 8.35 2k1oA3 ASP 43 HA -0.07 -0.09 0.44 -0.75 4.63 4.15 2k1oA3 ASP 43 HB2 -0.09 0.11 0.21 -0.04 2.71 2.90 2k1oA3 ASP 43 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.67 2k1oA3 GLU 44 H -0.11 0.48 -0.29 -0.55 8.60 8.13 2k1oA3 GLU 44 HA -0.03 0.03 0.47 -0.75 4.29 4.02 2k1oA3 GLU 44 HB2 -0.05 0.16 0.10 -0.04 2.09 2.25 2k1oA3 GLU 44 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2k1oA3 GLU 44 HG2 -0.05 0.09 0.02 -0.04 2.34 2.36 2k1oA3 GLU 44 HG3 -0.03 -0.06 -0.01 -0.04 2.34 2.20 2k1oA3 GLU 45 H -0.03 0.23 -0.25 -0.55 8.60 8.00 2k1oA3 GLU 45 HA 0.02 0.14 0.72 -0.75 4.29 4.42 2k1oA3 GLU 45 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 2k1oA3 GLU 45 HB3 0.05 0.08 -0.20 -0.04 1.99 1.88 2k1oA3 GLU 45 HG2 0.07 0.12 -0.06 -0.04 2.34 2.43 2k1oA3 GLU 45 HG3 0.17 -0.04 -0.04 -0.04 2.34 2.38 2k1oA3 VAL 46 H 0.01 0.48 0.31 -0.55 8.24 8.49 2k1oA3 VAL 46 HA 0.06 0.18 0.81 -0.75 4.13 4.42 2k1oA3 VAL 46 HB 0.18 -0.03 0.10 -0.04 2.12 2.33 2k1oA3 VAL 46 HG13 0.12 -0.05 -0.06 -0.04 0.97 0.94 2k1oA3 VAL 46 HG23 0.19 0.01 -0.17 -0.04 0.95 0.94 2k1oA3 GLU 47 H -0.03 0.51 0.05 -0.55 8.60 8.58 2k1oA3 GLU 47 HA -0.04 0.01 0.18 -0.75 4.29 3.69 2k1oA3 GLU 47 HB2 -0.00 0.04 -0.27 -0.04 2.09 1.82 2k1oA3 GLU 47 HB3 0.00 0.09 0.05 -0.04 1.99 2.08 2k1oA3 GLU 47 HG2 -0.01 -0.06 0.14 -0.04 2.34 2.37 2k1oA3 GLU 47 HG3 -0.02 0.03 0.09 -0.04 2.34 2.40 2k1oA3 SER 48 H 0.02 0.12 -0.72 -0.55 8.46 7.34 2k1oA3 SER 48 HA 0.01 0.13 0.77 -0.75 4.49 4.64 2k1oA3 SER 48 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 2k1oA3 SER 48 HB3 0.03 -0.14 0.05 -0.04 3.93 3.83 2k1oA3 VAL 49 H -0.00 0.27 0.07 -0.55 8.24 8.03 2k1oA3 VAL 49 HA 0.03 0.09 0.25 -0.75 4.13 3.74 2k1oA3 VAL 49 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2k1oA3 VAL 49 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.61 2k1oA3 VAL 49 HG23 -0.07 0.04 0.04 -0.04 0.95 0.92 2k1oA3 ASN 50 H 0.02 0.10 -0.13 -0.55 8.53 7.98 2k1oA3 ASN 50 HA 0.02 0.09 0.44 -0.75 4.76 4.56 2k1oA3 ASN 50 HB2 0.01 0.08 0.05 -0.04 2.88 2.98 2k1oA3 ASN 50 HB3 -0.00 0.04 0.11 -0.04 2.79 2.89 2k1oA3 ASN 50 HD21 0.00 0.05 0.01 -0.04 7.03 7.06 2k1oA3 ASN 50 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2k1oA3 SER 51 H 0.05 0.07 -0.16 -0.55 8.46 7.88 2k1oA3 SER 51 HA 0.04 0.06 0.41 -0.75 4.49 4.25 2k1oA3 SER 51 HB2 0.07 0.09 0.11 -0.04 3.95 4.17 2k1oA3 SER 51 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 2k1oA3 PHE 52 H 0.19 0.54 -0.13 -0.55 8.34 8.38 2k1oA3 PHE 52 HA 0.02 0.05 0.39 -0.75 4.62 4.33 2k1oA3 PHE 52 HB2 -0.01 -0.06 0.04 -0.04 3.15 3.08 2k1oA3 PHE 52 HB3 -0.03 0.04 0.13 -0.04 3.06 3.15 2k1oA3 PHE 52 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.13 2k1oA3 PHE 52 HE2 -0.07 0.02 -0.10 -0.04 7.38 7.18 2k1oA3 PHE 52 HZ -0.07 0.01 -0.10 -0.04 7.32 7.11 2k1oA3 VAL 53 H 0.16 0.63 -0.05 -0.55 8.24 8.43 2k1oA3 VAL 53 HA -0.08 0.02 0.42 -0.75 4.13 3.73 2k1oA3 VAL 53 HB 0.09 0.08 0.16 -0.04 2.12 2.40 2k1oA3 VAL 53 HG13 0.20 -0.01 -0.08 -0.04 0.97 1.04 2k1oA3 VAL 53 HG23 0.13 0.01 0.01 -0.04 0.95 1.05 2k1oA3 LYS 54 H 0.03 0.55 -0.08 -0.55 8.42 8.37 2k1oA3 LYS 54 HA 0.02 -0.01 0.40 -0.75 4.32 3.99 2k1oA3 LYS 54 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 2k1oA3 LYS 54 HB3 0.02 0.07 0.20 -0.04 1.79 2.04 2k1oA3 LYS 54 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2k1oA3 LYS 54 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2k1oA3 LYS 54 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.64 2k1oA3 LYS 54 HD3 -0.01 0.02 -0.30 -0.04 1.68 1.35 2k1oA3 LYS 54 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2k1oA3 LYS 54 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2k1oA3 ARG 55 H -0.04 0.62 -0.09 -0.55 8.46 8.39 2k1oA3 ARG 55 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 2k1oA3 ARG 55 HB2 -0.08 0.10 0.18 -0.04 1.90 2.05 2k1oA3 ARG 55 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.70 2k1oA3 ARG 55 HG2 -0.01 0.01 0.09 -0.04 1.67 1.71 2k1oA3 ARG 55 HG3 0.00 -0.05 0.00 -0.04 1.67 1.59 2k1oA3 ARG 55 HD2 -0.02 0.00 0.02 -0.04 3.22 3.19 2k1oA3 ARG 55 HD3 -0.03 -0.02 0.04 -0.04 3.22 3.16 2k1oA3 HIS 56 H -0.18 0.65 -0.06 -0.55 8.41 8.27 2k1oA3 HIS 56 HA -0.24 -0.00 0.42 -0.75 4.63 4.06 2k1oA3 HIS 56 HB2 -0.69 0.01 0.08 -0.04 3.26 2.63 2k1oA3 HIS 56 HB3 -0.30 0.08 0.21 -0.04 3.20 3.14 2k1oA3 HIS 56 HD2 -0.08 0.00 -0.10 -0.04 6.97 6.75 2k1oA3 HIS 56 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.65 2k1oA3 ILE 57 H -0.06 0.59 -0.11 -0.55 8.25 8.11 2k1oA3 ILE 57 HA -0.22 -0.00 0.40 -0.75 4.18 3.60 2k1oA3 ILE 57 HB -0.04 0.13 0.18 -0.04 1.89 2.12 2k1oA3 ILE 57 HG12 -0.00 -0.05 0.00 -0.04 1.49 1.40 2k1oA3 ILE 57 HG13 0.07 0.06 0.07 -0.04 1.21 1.36 2k1oA3 ILE 57 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.74 2k1oA3 ILE 57 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.77 2k1oA3 LEU 58 H -0.10 0.54 -0.03 -0.55 8.37 8.23 2k1oA3 LEU 58 HA -0.11 -0.02 0.40 -0.75 4.35 3.86 2k1oA3 LEU 58 HB2 -0.07 0.05 0.16 -0.04 1.64 1.75 2k1oA3 LEU 58 HB3 -0.09 0.05 0.22 -0.04 1.64 1.78 2k1oA3 LEU 58 HG -0.07 -0.04 0.06 -0.04 1.64 1.54 2k1oA3 LEU 58 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 2k1oA3 LEU 58 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.69 2k1oA3 LYS 59 H -0.18 0.66 -0.02 -0.55 8.42 8.32 2k1oA3 LYS 59 HA -0.31 0.12 0.32 -0.75 4.32 3.70 2k1oA3 LYS 59 HB2 -0.20 0.08 0.13 -0.04 1.87 1.83 2k1oA3 LYS 59 HB3 -0.19 -0.06 -0.04 -0.04 1.79 1.46 2k1oA3 LYS 59 HG2 -0.11 0.03 0.08 -0.04 1.46 1.42 2k1oA3 LYS 59 HG3 -0.08 -0.07 -0.03 -0.04 1.46 1.24 2k1oA3 LYS 59 HD2 -0.09 0.03 -0.00 -0.04 1.69 1.59 2k1oA3 LYS 59 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 2k1oA3 LYS 59 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2k1oA3 LYS 59 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2k1oA3 THR 60 H -0.35 0.51 -0.19 -0.55 8.28 7.70 2k1oA3 THR 60 HA -0.30 -0.02 0.41 -0.75 4.39 3.73 2k1oA3 THR 60 HB -0.30 0.06 0.13 -0.04 4.32 4.17 2k1oA3 THR 60 HG23 -0.12 -0.04 -0.04 -0.04 1.22 0.98 2k1oA3 ILE 61 H -0.23 0.55 -0.09 -0.55 8.25 7.92 2k1oA3 ILE 61 HA -0.11 -0.01 0.53 -0.75 4.18 3.83 2k1oA3 ILE 61 HB -0.13 0.15 0.18 -0.04 1.89 2.05 2k1oA3 ILE 61 HG12 -0.08 -0.06 0.02 -0.04 1.49 1.33 2k1oA3 ILE 61 HG13 -0.12 0.04 0.04 -0.04 1.21 1.13 2k1oA3 ILE 61 HG23 -0.07 -0.04 -0.07 -0.04 0.93 0.71 2k1oA3 ILE 61 HD13 -0.07 -0.04 -0.04 -0.04 0.88 0.69 2k1oA3 ILE 62 H -0.26 0.72 0.03 -0.55 8.25 8.18 2k1oA3 ILE 62 HA -0.08 0.03 0.69 -0.75 4.18 4.07 2k1oA3 ILE 62 HB -0.06 0.05 -0.21 -0.04 1.89 1.62 2k1oA3 ILE 62 HG12 -0.02 -0.05 -0.25 -0.04 1.49 1.13 2k1oA3 ILE 62 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2k1oA3 ILE 62 HG23 -0.08 0.01 0.01 -0.04 0.93 0.82 2k1oA3 ILE 62 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2k1oA3 TYR 63 H 0.11 0.14 0.04 -0.55 8.29 8.03 2k1oA3 TYR 63 HA -0.03 0.15 0.57 -0.75 4.56 4.49 2k1oA3 TYR 63 HB2 -0.02 -0.03 0.18 -0.04 3.06 3.15 2k1oA3 TYR 63 HB3 -0.02 -0.04 0.17 -0.04 2.98 3.05 2k1oA3 TYR 63 HD2 -0.02 -0.06 0.00 -0.04 7.15 7.02 2k1oA3 TYR 63 HE2 -0.03 -0.04 -0.04 -0.04 6.85 6.70 2k1oA3 LYS 64 H -0.03 0.52 -0.31 -0.55 8.42 8.04 2k1oA3 LYS 64 HA 0.02 0.05 0.75 -0.75 4.32 4.39 2k1oA3 LYS 64 HB2 0.02 -0.01 -0.23 -0.04 1.87 1.61 2k1oA3 LYS 64 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2k1oA3 LYS 64 HG2 -0.00 0.14 -0.11 -0.04 1.46 1.45 2k1oA3 LYS 64 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 2k1oA3 LYS 64 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2k1oA3 LYS 64 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2k1oA3 LYS 64 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2k1oA3 LYS 64 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2k1oA3 LYS 65 H 0.01 0.10 0.05 -0.55 8.42 8.03 2k1oA3 LYS 65 HA -0.01 0.07 0.52 -0.75 4.32 4.15 2k1oA3 LYS 65 HB2 0.01 0.01 0.02 -0.04 1.87 1.88 2k1oA3 LYS 65 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 2k1oA3 LYS 65 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2k1oA3 LYS 65 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 2k1oA3 LYS 65 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 2k1oA3 LYS 65 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 2k1oA3 LYS 65 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2k1oA3 LYS 65 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2k1oA3 GLY 66 H -0.00 0.07 0.15 -0.55 8.43 8.10 2k1oA3 GLY 66 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 2k1oA3 GLY 66 HA3 -0.00 0.06 0.29 -0.51 4.01 3.86 2k1oA3 THR 67 H -0.00 0.14 0.22 -0.55 8.28 8.08 2k1oA3 THR 67 HA 0.00 0.13 0.79 -0.75 4.39 4.56 2k1oA3 THR 67 HB 0.00 0.08 0.07 -0.04 4.32 4.43 2k1oA3 THR 67 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 2k1oA3 ASN 68 H 0.01 0.12 0.13 -0.55 8.53 8.24 2k1oA3 ASN 68 HA 0.01 0.10 0.69 -0.75 4.76 4.80 2k1oA3 ASN 68 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 2k1oA3 ASN 68 HB3 0.01 0.03 0.15 -0.04 2.79 2.93 2k1oA3 ASN 68 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2k1oA3 ASN 68 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2k1oA3 GLN 69 H 0.01 0.10 0.16 -0.55 8.47 8.19 2k1oA3 GLN 69 HA 0.02 0.04 0.53 -0.75 4.36 4.18 2k1oA3 GLN 69 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 2k1oA3 GLN 69 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 2k1oA3 GLN 69 HG2 0.02 0.01 -0.17 -0.04 2.40 2.22 2k1oA3 GLN 69 HG3 0.03 -0.05 0.09 -0.04 2.39 2.41 2k1oA3 GLN 69 HE21 0.03 -0.09 -0.02 -0.04 6.97 6.84 2k1oA3 GLN 69 HE22 0.03 0.53 0.15 -0.04 7.69 8.37 2k1oA3 ASP 70 H 0.01 0.22 0.24 -0.55 8.40 8.32 2k1oA3 ASP 70 HA 0.01 0.15 0.56 -0.75 4.63 4.59 2k1oA3 ASP 70 HB2 0.01 0.13 -0.20 -0.04 2.71 2.61 2k1oA3 ASP 70 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 2k1oA3 SER 71 H 0.01 0.25 0.02 -0.55 8.46 8.19 2k1oA3 SER 71 HA 0.01 0.01 0.58 -0.75 4.49 4.34 2k1oA3 SER 71 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 2k1oA3 SER 71 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2k1oA3 SER 72 H 0.01 0.15 0.08 -0.55 8.46 8.16 2k1oA3 SER 72 HA 0.00 0.15 0.49 -0.75 4.49 4.39 2k1oA3 SER 72 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2k1oA3 SER 72 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 2k1oA3 ILE 73 H 0.00 -0.04 -0.49 -0.55 8.25 7.17 2k1oA3 ILE 73 HA 0.00 0.01 0.42 -0.75 4.18 3.86 2k1oA3 ILE 73 HB 0.00 0.05 0.03 -0.04 1.89 1.93 2k1oA3 ILE 73 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 2k1oA3 ILE 73 HG13 0.00 -0.10 0.02 -0.04 1.21 1.10 2k1oA3 ILE 73 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2k1oA3 ILE 73 HD13 0.00 0.01 0.02 -0.04 0.88 0.86 2k1oA3 ASN 74 H -0.00 0.08 0.10 -0.55 8.53 8.16 2k1oA3 ASN 74 HA 0.00 0.15 0.22 -0.75 4.76 4.37 2k1oA3 ASN 74 HB2 -0.00 -0.03 0.10 -0.04 2.88 2.91 2k1oA3 ASN 74 HB3 -0.00 0.03 0.07 -0.04 2.79 2.85 2k1oA3 ASN 74 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.01 2k1oA3 ASN 74 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75