============================================================================= 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 0.522 -3.010 -10.899 -99.200 -91.000 PHE 8 1.000 12.275 -12.217 -17.900 -99.200 -91.000 TYR 9 0.840 9.487 -20.198 -20.086 -99.200 -91.000 HIS 15 0.900 17.515 -19.474 -15.078 -99.200 -91.000 PHE 32 1.000 22.253 -10.867 -10.649 -99.200 -91.000 HIS 36 0.900 21.026 -6.199 -14.876 -99.200 -91.000 TYR 43 0.840 20.724 5.143 -12.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1oA14 LYS 21 H 0.01 0.17 0.08 -0.55 8.42 8.12 2k1oA14 LYS 21 HA 0.02 -0.10 0.20 -0.75 4.32 3.69 2k1oA14 LYS 21 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2k1oA14 LYS 21 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2k1oA14 LYS 21 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.38 2k1oA14 LYS 21 HG3 0.03 0.18 -0.13 -0.04 1.46 1.50 2k1oA14 LYS 21 HD2 0.02 -0.08 0.06 -0.04 1.69 1.65 2k1oA14 LYS 21 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2k1oA14 LYS 21 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2k1oA14 LYS 21 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2k1oA14 ARG 22 H 0.04 0.08 0.07 -0.55 8.46 8.10 2k1oA14 ARG 22 HA 0.07 0.02 0.45 -0.75 4.34 4.13 2k1oA14 ARG 22 HB2 0.07 -0.00 0.10 -0.04 1.90 2.03 2k1oA14 ARG 22 HB3 0.18 0.02 -0.02 -0.04 1.80 1.94 2k1oA14 ARG 22 HG2 0.05 -0.03 0.08 -0.04 1.67 1.72 2k1oA14 ARG 22 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 2k1oA14 ARG 22 HD2 0.18 0.02 0.02 -0.04 3.22 3.39 2k1oA14 ARG 22 HD3 0.07 0.00 -0.00 -0.04 3.22 3.26 2k1oA14 ASN 23 H 0.07 0.21 0.20 -0.55 8.53 8.46 2k1oA14 ASN 23 HA 0.11 0.07 0.67 -0.75 4.76 4.86 2k1oA14 ASN 23 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 2k1oA14 ASN 23 HB3 0.02 0.11 -0.19 -0.04 2.79 2.70 2k1oA14 ASN 23 HD21 -0.00 0.48 0.05 -0.04 7.03 7.51 2k1oA14 ASN 23 HD22 -0.03 -0.06 0.03 -0.04 7.74 7.63 2k1oA14 PHE 24 H 0.19 0.26 0.15 -0.55 8.34 8.39 2k1oA14 PHE 24 HA 0.00 0.11 0.78 -0.75 4.62 4.76 2k1oA14 PHE 24 HB2 0.00 -0.01 0.01 -0.04 3.15 3.11 2k1oA14 PHE 24 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 2k1oA14 PHE 24 HD2 0.00 -0.06 -0.19 -0.04 7.28 7.00 2k1oA14 PHE 24 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2k1oA14 PHE 24 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.27 2k1oA14 SER 25 H 0.04 0.15 0.15 -0.55 8.46 8.26 2k1oA14 SER 25 HA 0.06 0.17 0.68 -0.75 4.49 4.64 2k1oA14 SER 25 HB2 0.01 0.01 0.00 -0.04 3.95 3.93 2k1oA14 SER 25 HB3 -0.01 -0.00 -0.13 -0.04 3.93 3.75 2k1oA14 VAL 26 H 0.06 0.21 0.15 -0.55 8.24 8.11 2k1oA14 VAL 26 HA 0.11 0.14 0.82 -0.75 4.13 4.44 2k1oA14 VAL 26 HB 0.12 -0.02 0.08 -0.04 2.12 2.25 2k1oA14 VAL 26 HG13 0.25 -0.00 -0.13 -0.04 0.97 1.04 2k1oA14 VAL 26 HG23 0.08 0.02 -0.21 -0.04 0.95 0.81 2k1oA14 THR 27 H 0.14 0.27 0.11 -0.55 8.28 8.25 2k1oA14 THR 27 HA -0.06 0.10 0.81 -0.75 4.39 4.49 2k1oA14 THR 27 HB -0.06 0.03 0.01 -0.04 4.32 4.26 2k1oA14 THR 27 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.96 2k1oA14 PHE 28 H -0.35 0.23 0.17 -0.55 8.34 7.84 2k1oA14 PHE 28 HA 0.01 0.12 0.51 -0.75 4.62 4.50 2k1oA14 PHE 28 HB2 0.05 -0.04 0.17 -0.04 3.15 3.30 2k1oA14 PHE 28 HB3 0.02 0.13 -0.10 -0.04 3.06 3.07 2k1oA14 PHE 28 HD2 0.03 0.03 -0.29 -0.04 7.28 7.02 2k1oA14 PHE 28 HE2 0.03 0.00 -0.15 -0.04 7.38 7.22 2k1oA14 PHE 28 HZ 0.02 0.00 -0.10 -0.04 7.32 7.21 2k1oA14 TYR 29 H 0.42 0.22 0.18 -0.55 8.29 8.56 2k1oA14 TYR 29 HA -0.00 0.12 0.85 -0.75 4.56 4.77 2k1oA14 TYR 29 HB2 0.08 -0.01 0.04 -0.04 3.06 3.12 2k1oA14 TYR 29 HB3 0.05 0.05 -0.05 -0.04 2.98 2.99 2k1oA14 TYR 29 HD2 0.00 -0.02 0.00 -0.04 7.15 7.10 2k1oA14 TYR 29 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 2k1oA14 LEU 30 H 0.26 0.22 0.19 -0.55 8.37 8.49 2k1oA14 LEU 30 HA 0.18 0.16 0.68 -0.75 4.35 4.61 2k1oA14 LEU 30 HB2 0.23 0.02 -0.02 -0.04 1.64 1.83 2k1oA14 LEU 30 HB3 0.17 -0.10 0.09 -0.04 1.64 1.75 2k1oA14 LEU 30 HG 0.32 -0.04 -0.50 -0.04 1.64 1.37 2k1oA14 LEU 30 HD13 0.21 0.01 -0.12 -0.04 0.93 0.99 2k1oA14 LEU 30 HD23 0.23 0.04 0.02 -0.04 0.89 1.14 2k1oA14 SER 31 H 0.10 0.12 0.16 -0.55 8.46 8.30 2k1oA14 SER 31 HA 0.04 0.20 0.65 -0.75 4.49 4.63 2k1oA14 SER 31 HB2 0.04 0.14 0.14 -0.04 3.95 4.23 2k1oA14 SER 31 HB3 0.05 -0.10 0.13 -0.04 3.93 3.97 2k1oA14 LYS 32 H 0.02 0.21 0.18 -0.55 8.42 8.28 2k1oA14 LYS 32 HA 0.02 0.12 0.41 -0.75 4.32 4.13 2k1oA14 LYS 32 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2k1oA14 LYS 32 HB3 0.01 -0.03 0.17 -0.04 1.79 1.91 2k1oA14 LYS 32 HG2 0.01 0.01 -0.15 -0.04 1.46 1.29 2k1oA14 LYS 32 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2k1oA14 LYS 32 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 2k1oA14 LYS 32 HD3 -0.01 0.02 0.03 -0.04 1.68 1.69 2k1oA14 LYS 32 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 2k1oA14 LYS 32 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 2k1oA14 GLU 33 H 0.03 0.10 -0.04 -0.55 8.60 8.14 2k1oA14 GLU 33 HA 0.03 0.13 0.44 -0.75 4.29 4.14 2k1oA14 GLU 33 HB2 0.03 -0.05 0.11 -0.04 2.09 2.13 2k1oA14 GLU 33 HB3 0.02 0.08 -0.01 -0.04 1.99 2.04 2k1oA14 GLU 33 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2k1oA14 GLU 33 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2k1oA14 GLU 34 H 0.05 0.00 -0.24 -0.55 8.60 7.87 2k1oA14 GLU 34 HA 0.04 0.11 0.43 -0.75 4.29 4.11 2k1oA14 GLU 34 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 2k1oA14 GLU 34 HB3 0.09 -0.04 0.15 -0.04 1.99 2.15 2k1oA14 GLU 34 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 2k1oA14 GLU 34 HG3 0.09 0.04 -0.24 -0.04 2.34 2.19 2k1oA14 HIS 35 H 0.16 0.60 -0.14 -0.55 8.41 8.48 2k1oA14 HIS 35 HA 0.02 0.02 0.40 -0.75 4.63 4.32 2k1oA14 HIS 35 HB2 0.03 0.04 0.02 -0.04 3.26 3.31 2k1oA14 HIS 35 HB3 0.01 0.08 0.08 -0.04 3.20 3.33 2k1oA14 HIS 35 HD2 -0.02 -0.02 -0.03 -0.04 6.97 6.85 2k1oA14 HIS 35 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2k1oA14 ASP 36 H 0.11 0.52 -0.14 -0.55 8.40 8.34 2k1oA14 ASP 36 HA 0.05 0.01 0.45 -0.75 4.63 4.39 2k1oA14 ASP 36 HB2 0.05 0.04 0.14 -0.04 2.71 2.90 2k1oA14 ASP 36 HB3 0.03 0.05 0.16 -0.04 2.70 2.90 2k1oA14 VAL 37 H 0.02 0.52 -0.14 -0.55 8.24 8.09 2k1oA14 VAL 37 HA -0.03 0.02 0.54 -0.75 4.13 3.91 2k1oA14 VAL 37 HB 0.01 0.10 0.21 -0.04 2.12 2.39 2k1oA14 VAL 37 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 2k1oA14 VAL 37 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2k1oA14 LEU 38 H -0.04 0.57 -0.04 -0.55 8.37 8.31 2k1oA14 LEU 38 HA -0.09 0.03 0.45 -0.75 4.35 3.98 2k1oA14 LEU 38 HB2 -0.17 0.07 0.16 -0.04 1.64 1.66 2k1oA14 LEU 38 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.52 2k1oA14 LEU 38 HG -0.00 0.12 0.04 -0.04 1.64 1.76 2k1oA14 LEU 38 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2k1oA14 LEU 38 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2k1oA14 ARG 39 H -0.14 0.65 -0.12 -0.55 8.46 8.30 2k1oA14 ARG 39 HA -0.17 -0.04 0.47 -0.75 4.34 3.84 2k1oA14 ARG 39 HB2 -0.06 -0.04 0.12 -0.04 1.90 1.89 2k1oA14 ARG 39 HB3 -0.02 0.08 0.25 -0.04 1.80 2.06 2k1oA14 ARG 39 HG2 -0.04 -0.03 0.06 -0.04 1.67 1.62 2k1oA14 ARG 39 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 2k1oA14 ARG 39 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2k1oA14 ARG 39 HD3 -0.04 0.03 -0.36 -0.04 3.22 2.80 2k1oA14 ARG 40 H -0.09 0.59 -0.08 -0.55 8.46 8.33 2k1oA14 ARG 40 HA -0.09 0.01 0.50 -0.75 4.34 4.02 2k1oA14 ARG 40 HB2 -0.05 0.03 0.14 -0.04 1.90 1.98 2k1oA14 ARG 40 HB3 -0.06 0.07 0.19 -0.04 1.80 1.95 2k1oA14 ARG 40 HG2 -0.04 -0.01 -0.03 -0.04 1.67 1.56 2k1oA14 ARG 40 HG3 -0.06 -0.01 -0.09 -0.04 1.67 1.47 2k1oA14 ARG 40 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 2k1oA14 ARG 40 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 2k1oA14 LEU 41 H -0.16 0.57 -0.03 -0.55 8.37 8.21 2k1oA14 LEU 41 HA -0.14 0.01 0.30 -0.75 4.35 3.76 2k1oA14 LEU 41 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 2k1oA14 LEU 41 HB3 -0.27 0.04 0.14 -0.04 1.64 1.51 2k1oA14 LEU 41 HG -0.01 0.01 -0.12 -0.04 1.64 1.48 2k1oA14 LEU 41 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2k1oA14 LEU 41 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2k1oA14 ALA 42 H -0.63 0.61 -0.21 -0.55 8.40 7.63 2k1oA14 ALA 42 HA -1.22 -0.01 0.55 -0.75 4.34 2.90 2k1oA14 ALA 42 HB3 -0.49 0.03 0.08 -0.04 1.41 0.99 2k1oA14 ASP 43 H -0.21 0.65 -0.01 -0.55 8.40 8.29 2k1oA14 ASP 43 HA -0.07 -0.13 0.03 -0.75 4.63 3.70 2k1oA14 ASP 43 HB2 -0.08 0.01 0.17 -0.04 2.71 2.77 2k1oA14 ASP 43 HB3 -0.09 0.09 0.19 -0.04 2.70 2.86 2k1oA14 GLU 44 H -0.12 0.50 -0.39 -0.55 8.60 8.04 2k1oA14 GLU 44 HA -0.03 -0.01 0.46 -0.75 4.29 3.96 2k1oA14 GLU 44 HB2 -0.07 0.20 0.02 -0.04 2.09 2.20 2k1oA14 GLU 44 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 2k1oA14 GLU 44 HG2 -0.03 -0.06 0.03 -0.04 2.34 2.24 2k1oA14 GLU 44 HG3 -0.06 0.12 -0.02 -0.04 2.34 2.35 2k1oA14 GLU 45 H -0.05 0.48 -0.28 -0.55 8.60 8.21 2k1oA14 GLU 45 HA 0.01 0.10 0.72 -0.75 4.29 4.37 2k1oA14 GLU 45 HB2 0.09 0.04 0.02 -0.04 2.09 2.19 2k1oA14 GLU 45 HB3 0.06 -0.07 0.01 -0.04 1.99 1.95 2k1oA14 GLU 45 HG2 0.03 0.07 -0.08 -0.04 2.34 2.32 2k1oA14 GLU 45 HG3 0.03 -0.02 -0.40 -0.04 2.34 1.91 2k1oA14 VAL 46 H -0.01 0.76 0.06 -0.55 8.24 8.49 2k1oA14 VAL 46 HA 0.03 0.06 0.69 -0.75 4.13 4.15 2k1oA14 VAL 46 HB 0.18 0.02 0.05 -0.04 2.12 2.33 2k1oA14 VAL 46 HG13 0.08 -0.03 -0.12 -0.04 0.97 0.86 2k1oA14 VAL 46 HG23 0.09 0.02 -0.22 -0.04 0.95 0.80 2k1oA14 GLU 47 H -0.00 0.24 0.01 -0.55 8.60 8.30 2k1oA14 GLU 47 HA -0.04 0.09 0.32 -0.75 4.29 3.90 2k1oA14 GLU 47 HB2 -0.01 0.10 0.11 -0.04 2.09 2.25 2k1oA14 GLU 47 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 2k1oA14 GLU 47 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.13 2k1oA14 GLU 47 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2k1oA14 SER 48 H 0.02 0.09 -0.33 -0.55 8.46 7.70 2k1oA14 SER 48 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2k1oA14 SER 48 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 2k1oA14 SER 48 HB3 0.02 -0.09 0.09 -0.04 3.93 3.92 2k1oA14 VAL 49 H -0.00 0.44 0.31 -0.55 8.24 8.43 2k1oA14 VAL 49 HA 0.01 0.14 0.28 -0.75 4.13 3.80 2k1oA14 VAL 49 HB -0.05 -0.06 0.12 -0.04 2.12 2.09 2k1oA14 VAL 49 HG13 -0.26 0.02 -0.14 -0.04 0.97 0.55 2k1oA14 VAL 49 HG23 -0.07 0.05 0.16 -0.04 0.95 1.06 2k1oA14 ASN 50 H 0.01 0.10 -0.16 -0.55 8.53 7.94 2k1oA14 ASN 50 HA 0.01 0.09 0.45 -0.75 4.76 4.56 2k1oA14 ASN 50 HB2 -0.02 0.07 0.07 -0.04 2.88 2.96 2k1oA14 ASN 50 HB3 -0.02 0.02 0.10 -0.04 2.79 2.85 2k1oA14 ASN 50 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.02 2k1oA14 ASN 50 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 2k1oA14 SER 51 H 0.05 0.13 -0.21 -0.55 8.46 7.88 2k1oA14 SER 51 HA 0.03 0.06 0.51 -0.75 4.49 4.33 2k1oA14 SER 51 HB2 0.03 -0.07 0.09 -0.04 3.95 3.97 2k1oA14 SER 51 HB3 0.05 0.09 0.07 -0.04 3.93 4.11 2k1oA14 PHE 52 H 0.18 0.56 -0.10 -0.55 8.34 8.42 2k1oA14 PHE 52 HA 0.01 0.04 0.49 -0.75 4.62 4.40 2k1oA14 PHE 52 HB2 -0.01 0.07 0.06 -0.04 3.15 3.22 2k1oA14 PHE 52 HB3 -0.03 0.08 0.12 -0.04 3.06 3.19 2k1oA14 PHE 52 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.18 2k1oA14 PHE 52 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.20 2k1oA14 PHE 52 HZ -0.03 -0.01 -0.12 -0.04 7.32 7.13 2k1oA14 VAL 53 H 0.15 0.54 -0.13 -0.55 8.24 8.25 2k1oA14 VAL 53 HA -0.12 0.02 0.42 -0.75 4.13 3.70 2k1oA14 VAL 53 HB 0.07 0.08 0.18 -0.04 2.12 2.42 2k1oA14 VAL 53 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.02 2k1oA14 VAL 53 HG23 0.12 0.02 0.01 -0.04 0.95 1.06 2k1oA14 LYS 54 H 0.02 0.56 -0.06 -0.55 8.42 8.39 2k1oA14 LYS 54 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 2k1oA14 LYS 54 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 2k1oA14 LYS 54 HB3 0.01 0.12 0.22 -0.04 1.79 2.10 2k1oA14 LYS 54 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 2k1oA14 LYS 54 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2k1oA14 LYS 54 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2k1oA14 LYS 54 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2k1oA14 LYS 54 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2k1oA14 LYS 54 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2k1oA14 ARG 55 H -0.05 0.61 -0.15 -0.55 8.46 8.31 2k1oA14 ARG 55 HA -0.07 -0.03 0.42 -0.75 4.34 3.91 2k1oA14 ARG 55 HB2 -0.12 0.12 0.20 -0.04 1.90 2.06 2k1oA14 ARG 55 HB3 -0.08 -0.03 0.02 -0.04 1.80 1.67 2k1oA14 ARG 55 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 2k1oA14 ARG 55 HG3 -0.02 0.03 0.06 -0.04 1.67 1.71 2k1oA14 ARG 55 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.06 2k1oA14 ARG 55 HD3 0.04 -0.00 -0.16 -0.04 3.22 3.05 2k1oA14 HIS 56 H -0.22 0.65 -0.08 -0.55 8.41 8.22 2k1oA14 HIS 56 HA -0.23 0.00 0.40 -0.75 4.63 4.05 2k1oA14 HIS 56 HB2 -0.64 0.01 0.08 -0.04 3.26 2.68 2k1oA14 HIS 56 HB3 -0.28 0.10 0.19 -0.04 3.20 3.16 2k1oA14 HIS 56 HD2 -0.07 0.01 -0.16 -0.04 6.97 6.70 2k1oA14 HIS 56 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2k1oA14 ILE 57 H -0.02 0.58 -0.13 -0.55 8.25 8.14 2k1oA14 ILE 57 HA -0.13 0.01 0.41 -0.75 4.18 3.72 2k1oA14 ILE 57 HB -0.02 0.12 0.19 -0.04 1.89 2.14 2k1oA14 ILE 57 HG12 0.05 -0.05 -0.00 -0.04 1.49 1.44 2k1oA14 ILE 57 HG13 0.12 0.08 0.05 -0.04 1.21 1.42 2k1oA14 ILE 57 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2k1oA14 ILE 57 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.77 2k1oA14 LEU 58 H -0.09 0.60 0.01 -0.55 8.37 8.34 2k1oA14 LEU 58 HA -0.12 -0.04 0.37 -0.75 4.35 3.81 2k1oA14 LEU 58 HB2 -0.09 0.09 0.20 -0.04 1.64 1.80 2k1oA14 LEU 58 HB3 -0.10 -0.03 0.02 -0.04 1.64 1.50 2k1oA14 LEU 58 HG -0.05 0.06 0.08 -0.04 1.64 1.69 2k1oA14 LEU 58 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2k1oA14 LEU 58 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2k1oA14 LYS 59 H -0.18 0.66 -0.06 -0.55 8.42 8.29 2k1oA14 LYS 59 HA -0.27 0.03 0.37 -0.75 4.32 3.69 2k1oA14 LYS 59 HB2 -0.14 -0.02 0.11 -0.04 1.87 1.77 2k1oA14 LYS 59 HB3 -0.21 0.09 0.13 -0.04 1.79 1.76 2k1oA14 LYS 59 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.25 2k1oA14 LYS 59 HG3 -0.12 0.01 -0.13 -0.04 1.46 1.18 2k1oA14 LYS 59 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.57 2k1oA14 LYS 59 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 2k1oA14 LYS 59 HE2 -0.04 0.00 0.07 -0.04 2.99 2.98 2k1oA14 LYS 59 HE3 -0.22 0.10 0.15 -0.04 2.99 2.99 2k1oA14 THR 60 H -0.28 0.37 -0.29 -0.55 8.28 7.53 2k1oA14 THR 60 HA -0.14 0.02 0.57 -0.75 4.39 4.08 2k1oA14 THR 60 HB -0.22 0.05 0.15 -0.04 4.32 4.26 2k1oA14 THR 60 HG23 -0.07 -0.04 -0.03 -0.04 1.22 1.04 2k1oA14 ILE 61 H -0.20 0.58 0.06 -0.55 8.25 8.14 2k1oA14 ILE 61 HA -0.05 0.01 0.45 -0.75 4.18 3.84 2k1oA14 ILE 61 HB -0.11 0.08 0.10 -0.04 1.89 1.92 2k1oA14 ILE 61 HG12 -0.09 0.08 0.04 -0.04 1.49 1.48 2k1oA14 ILE 61 HG13 -0.06 -0.10 -0.03 -0.04 1.21 0.98 2k1oA14 ILE 61 HG23 -0.05 -0.04 -0.08 -0.04 0.93 0.72 2k1oA14 ILE 61 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 2k1oA14 ILE 62 H -0.34 0.68 0.07 -0.55 8.25 8.11 2k1oA14 ILE 62 HA -0.03 0.09 0.78 -0.75 4.18 4.27 2k1oA14 ILE 62 HB -0.07 0.03 -0.28 -0.04 1.89 1.54 2k1oA14 ILE 62 HG12 -0.03 -0.14 -0.05 -0.04 1.49 1.22 2k1oA14 ILE 62 HG13 0.01 0.01 0.08 -0.04 1.21 1.27 2k1oA14 ILE 62 HG23 -0.11 0.01 -0.05 -0.04 0.93 0.73 2k1oA14 ILE 62 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.78 2k1oA14 TYR 63 H 0.10 0.15 0.06 -0.55 8.29 8.05 2k1oA14 TYR 63 HA -0.03 0.21 0.71 -0.75 4.56 4.70 2k1oA14 TYR 63 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.05 2k1oA14 TYR 63 HB3 -0.02 -0.02 0.16 -0.04 2.98 3.06 2k1oA14 TYR 63 HD2 -0.03 -0.07 -0.08 -0.04 7.15 6.94 2k1oA14 TYR 63 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 2k1oA14 LYS 64 H -0.01 0.18 -0.20 -0.55 8.42 7.83 2k1oA14 LYS 64 HA 0.03 0.19 0.79 -0.75 4.32 4.57 2k1oA14 LYS 64 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 2k1oA14 LYS 64 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 2k1oA14 LYS 64 HG2 0.04 0.13 -0.12 -0.04 1.46 1.47 2k1oA14 LYS 64 HG3 0.05 -0.14 -0.24 -0.04 1.46 1.09 2k1oA14 LYS 64 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 2k1oA14 LYS 64 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2k1oA14 LYS 64 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2k1oA14 LYS 64 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2k1oA14 LYS 65 H 0.01 0.14 -0.16 -0.55 8.42 7.86 2k1oA14 LYS 65 HA -0.02 0.02 0.37 -0.75 4.32 3.93 2k1oA14 LYS 65 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 2k1oA14 LYS 65 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 2k1oA14 LYS 65 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.29 2k1oA14 LYS 65 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 2k1oA14 LYS 65 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 2k1oA14 LYS 65 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2k1oA14 LYS 65 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2k1oA14 LYS 65 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 2k1oA14 GLY 66 H -0.01 0.23 0.20 -0.55 8.43 8.30 2k1oA14 GLY 66 HA2 -0.00 0.05 0.44 -0.51 4.01 4.00 2k1oA14 GLY 66 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 2k1oA14 THR 67 H -0.00 0.10 0.14 -0.55 8.28 7.97 2k1oA14 THR 67 HA -0.00 0.06 0.53 -0.75 4.39 4.22 2k1oA14 THR 67 HB 0.00 0.04 0.05 -0.04 4.32 4.37 2k1oA14 THR 67 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 2k1oA14 ASN 68 H 0.00 0.22 0.24 -0.55 8.53 8.45 2k1oA14 ASN 68 HA 0.00 0.12 0.67 -0.75 4.76 4.80 2k1oA14 ASN 68 HB2 -0.00 -0.02 -0.00 -0.04 2.88 2.82 2k1oA14 ASN 68 HB3 0.00 -0.02 0.02 -0.04 2.79 2.75 2k1oA14 ASN 68 HD21 -0.01 0.04 -0.16 -0.04 7.03 6.87 2k1oA14 ASN 68 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 2k1oA14 GLN 69 H 0.00 0.28 0.20 -0.55 8.47 8.41 2k1oA14 GLN 69 HA 0.00 0.09 0.67 -0.75 4.36 4.37 2k1oA14 GLN 69 HB2 0.00 0.06 -0.20 -0.04 2.15 1.98 2k1oA14 GLN 69 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.93 2k1oA14 GLN 69 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.33 2k1oA14 GLN 69 HG3 0.00 0.08 -0.06 -0.04 2.39 2.37 2k1oA14 GLN 69 HE21 0.00 0.54 0.25 -0.04 6.97 7.72 2k1oA14 GLN 69 HE22 0.00 -0.04 0.11 -0.04 7.69 7.72 2k1oA14 ASP 70 H 0.00 0.23 0.20 -0.55 8.40 8.29 2k1oA14 ASP 70 HA 0.01 0.18 0.66 -0.75 4.63 4.72 2k1oA14 ASP 70 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 2k1oA14 ASP 70 HB3 0.01 0.07 -0.11 -0.04 2.70 2.63 2k1oA14 SER 71 H 0.00 0.13 0.07 -0.55 8.46 8.12 2k1oA14 SER 71 HA 0.00 0.20 0.64 -0.75 4.49 4.57 2k1oA14 SER 71 HB2 0.00 0.03 -0.18 -0.04 3.95 3.75 2k1oA14 SER 71 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2k1oA14 SER 72 H 0.00 0.05 0.02 -0.55 8.46 7.99 2k1oA14 SER 72 HA 0.00 0.04 0.50 -0.75 4.49 4.28 2k1oA14 SER 72 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 2k1oA14 SER 72 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 2k1oA14 ILE 73 H -0.00 0.05 0.17 -0.55 8.25 7.91 2k1oA14 ILE 73 HA -0.00 0.21 0.69 -0.75 4.18 4.32 2k1oA14 ILE 73 HB -0.00 0.01 0.16 -0.04 1.89 2.02 2k1oA14 ILE 73 HG12 -0.00 0.03 0.00 -0.04 1.49 1.48 2k1oA14 ILE 73 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2k1oA14 ILE 73 HG23 -0.00 0.05 -0.14 -0.04 0.93 0.80 2k1oA14 ILE 73 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 2k1oA14 ASN 74 H -0.00 0.01 -0.04 -0.55 8.53 7.95 2k1oA14 ASN 74 HA -0.00 0.24 0.53 -0.75 4.76 4.77 2k1oA14 ASN 74 HB2 -0.00 0.04 0.05 -0.04 2.88 2.93 2k1oA14 ASN 74 HB3 -0.00 0.10 -0.18 -0.04 2.79 2.66 2k1oA14 ASN 74 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 2k1oA14 ASN 74 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72