============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 40.749 8.556 68.945 -99.200 -91.000 PHE 18 1.000 34.500 17.099 59.398 -99.200 -91.000 TYR 27 0.840 36.288 -2.223 73.341 -99.200 -91.000 TYR 45 0.840 49.816 1.886 82.822 -99.200 -91.000 HIS 53 0.900 52.757 7.412 83.153 -99.200 -91.000 TYR 70 0.840 38.821 7.615 84.246 -99.200 -91.000 HIS 83 0.900 48.405 1.152 71.558 -99.200 -91.000 TYR 88 0.840 34.300 -2.214 68.023 -99.200 -91.000 TYR 97 0.840 42.397 -4.400 64.354 -99.200 -91.000 TYR 104 0.840 47.940 4.026 59.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lktA1 ALA 6 H -0.00 0.15 0.02 -0.55 8.40 8.02 1lktA1 ALA 6 HA 0.00 -0.12 0.21 -0.75 4.34 3.68 1lktA1 ALA 6 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1lktA1 ASN 7 H 0.00 0.08 0.10 -0.55 8.53 8.16 1lktA1 ASN 7 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 1lktA1 ASN 7 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.67 1lktA1 ASN 7 HA 0.00 0.26 0.93 -0.75 4.76 5.19 1lktA1 ASN 7 HB2 0.00 -0.02 0.06 -0.04 2.88 2.88 1lktA1 ASN 7 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1lktA1 VAL 8 H 0.00 -0.03 0.05 -0.55 8.24 7.71 1lktA1 VAL 8 HA 0.00 0.11 0.54 -0.75 4.13 4.03 1lktA1 VAL 8 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 1lktA1 VAL 8 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1lktA1 VAL 8 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1lktA1 VAL 9 H 0.00 0.21 0.19 -0.55 8.24 8.08 1lktA1 VAL 9 HA 0.00 0.07 0.60 -0.75 4.13 4.04 1lktA1 VAL 9 HB 0.00 0.03 0.01 -0.04 2.12 2.11 1lktA1 VAL 9 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1lktA1 VAL 9 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 1lktA1 VAL 10 H 0.00 0.11 0.14 -0.55 8.24 7.94 1lktA1 VAL 10 HA 0.00 0.09 0.62 -0.75 4.13 4.09 1lktA1 VAL 10 HB 0.00 0.03 0.09 -0.04 2.12 2.19 1lktA1 VAL 10 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1lktA1 VAL 10 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.84 1lktA1 SER 11 H 0.00 0.23 0.18 -0.55 8.46 8.33 1lktA1 SER 11 HA 0.00 0.11 0.47 -0.75 4.49 4.32 1lktA1 SER 11 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1lktA1 SER 11 HB3 0.00 0.08 -0.30 -0.04 3.93 3.67 1lktA1 ASN 12 H 0.00 0.20 0.07 -0.55 8.53 8.26 1lktA1 ASN 12 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1lktA1 ASN 12 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1lktA1 ASN 12 HA 0.00 0.18 0.90 -0.75 4.76 5.09 1lktA1 ASN 12 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 1lktA1 ASN 12 HB3 -0.00 0.03 0.16 -0.04 2.79 2.94 1lktA1 PRO 13 HA -0.00 0.14 0.54 -0.51 4.44 4.61 1lktA1 PRO 13 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1lktA1 PRO 13 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1lktA1 PRO 13 HG2 0.01 0.00 0.05 -0.04 2.03 2.05 1lktA1 PRO 13 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 1lktA1 PRO 13 HD2 0.00 0.07 0.28 -0.04 3.68 4.00 1lktA1 PRO 13 HD3 0.00 0.26 0.05 -0.04 3.65 3.92 1lktA1 ARG 14 H 0.00 0.03 -0.16 -0.55 8.46 7.78 1lktA1 ARG 14 HA 0.02 0.13 0.52 -0.75 4.34 4.25 1lktA1 ARG 14 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 1lktA1 ARG 14 HB3 0.02 0.07 -0.04 -0.04 1.80 1.81 1lktA1 ARG 14 HG2 0.02 -0.00 -0.04 -0.04 1.67 1.60 1lktA1 ARG 14 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 1lktA1 ARG 14 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1lktA1 ARG 14 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1lktA1 PRO 15 HA -0.14 0.09 0.54 -0.51 4.44 4.42 1lktA1 PRO 15 HB2 -0.48 0.01 -0.03 -0.04 2.28 1.74 1lktA1 PRO 15 HB3 -0.14 0.05 0.10 -0.04 2.02 1.99 1lktA1 PRO 15 HG2 0.14 -0.07 0.16 -0.04 2.03 2.22 1lktA1 PRO 15 HG3 0.09 0.04 0.12 -0.04 2.03 2.23 1lktA1 PRO 15 HD2 0.04 0.03 0.29 -0.04 3.68 4.00 1lktA1 PRO 15 HD3 0.01 0.29 0.28 -0.04 3.65 4.19 1lktA1 ILE 16 H -0.25 0.20 0.19 -0.55 8.25 7.84 1lktA1 ILE 16 HA -0.00 0.29 0.82 -0.75 4.18 4.54 1lktA1 ILE 16 HB -0.03 0.03 -0.10 -0.04 1.89 1.75 1lktA1 ILE 16 HG12 0.00 -0.05 -0.14 -0.04 1.49 1.27 1lktA1 ILE 16 HG13 0.01 0.09 -0.01 -0.04 1.21 1.26 1lktA1 ILE 16 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.78 1lktA1 ILE 16 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1lktA1 PHE 17 H 0.21 0.65 0.29 -0.55 8.34 8.94 1lktA1 PHE 17 HA -0.00 0.17 0.98 -0.75 4.62 5.01 1lktA1 PHE 17 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.14 1lktA1 PHE 17 HB3 -0.00 0.01 -0.03 -0.04 3.06 3.00 1lktA1 PHE 17 HD2 -0.01 0.13 -0.07 -0.04 7.28 7.29 1lktA1 PHE 17 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 1lktA1 PHE 17 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 1lktA1 THR 18 H 0.07 0.21 0.11 -0.55 8.28 8.13 1lktA1 THR 18 HA 0.03 0.05 1.02 -0.75 4.39 4.74 1lktA1 THR 18 HB -0.01 0.04 0.08 -0.04 4.32 4.38 1lktA1 THR 18 HG23 -0.02 -0.02 -0.32 -0.04 1.22 0.81 1lktA1 GLU 19 H 0.02 0.63 0.29 -0.55 8.60 9.00 1lktA1 GLU 19 HA 0.03 0.02 0.52 -0.75 4.29 4.10 1lktA1 GLU 19 HB2 0.04 0.24 0.14 -0.04 2.09 2.48 1lktA1 GLU 19 HB3 0.03 -0.23 0.14 -0.04 1.99 1.89 1lktA1 GLU 19 HG2 0.01 0.21 -0.10 -0.04 2.34 2.42 1lktA1 GLU 19 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 1lktA1 SER 20 H 0.03 0.10 0.22 -0.55 8.46 8.25 1lktA1 SER 20 HA 0.04 0.24 0.76 -0.75 4.49 4.78 1lktA1 SER 20 HB2 0.02 -0.01 0.11 -0.04 3.95 4.04 1lktA1 SER 20 HB3 0.03 0.04 0.12 -0.04 3.93 4.07 1lktA1 ARG 21 H 0.03 -0.07 0.04 -0.55 8.46 7.91 1lktA1 ARG 21 HA 0.03 0.26 0.90 -0.75 4.34 4.78 1lktA1 ARG 21 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 1lktA1 ARG 21 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 1lktA1 ARG 21 HG2 0.02 -0.10 -0.35 -0.04 1.67 1.19 1lktA1 ARG 21 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 1lktA1 ARG 21 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 1lktA1 ARG 21 HD3 0.02 0.13 0.00 -0.04 3.22 3.33 1lktA1 SER 22 H 0.05 0.03 -0.07 -0.55 8.46 7.93 1lktA1 SER 22 HA 0.08 0.19 0.53 -0.75 4.49 4.53 1lktA1 SER 22 HB2 0.06 0.01 0.02 -0.04 3.95 3.99 1lktA1 SER 22 HB3 0.04 0.12 -0.12 -0.04 3.93 3.94 1lktA1 PHE 23 H 0.19 0.17 0.04 -0.55 8.34 8.19 1lktA1 PHE 23 HA 0.01 0.19 0.71 -0.75 4.62 4.77 1lktA1 PHE 23 HB2 0.01 0.02 0.07 -0.04 3.15 3.20 1lktA1 PHE 23 HB3 0.01 -0.01 0.22 -0.04 3.06 3.24 1lktA1 PHE 23 HD2 0.01 0.02 0.02 -0.04 7.28 7.28 1lktA1 PHE 23 HE2 0.00 0.01 -0.03 -0.04 7.38 7.31 1lktA1 PHE 23 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1lktA1 LYS 24 H -0.02 0.40 0.07 -0.55 8.42 8.32 1lktA1 LYS 24 HA -0.22 0.18 0.81 -0.75 4.32 4.34 1lktA1 LYS 24 HB2 -0.02 -0.07 -0.08 -0.04 1.87 1.66 1lktA1 LYS 24 HB3 -0.05 0.07 0.03 -0.04 1.79 1.81 1lktA1 LYS 24 HG2 -0.03 0.09 -0.08 -0.04 1.46 1.40 1lktA1 LYS 24 HG3 0.00 -0.15 -0.56 -0.04 1.46 0.71 1lktA1 LYS 24 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.50 1lktA1 LYS 24 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 1lktA1 LYS 24 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 1lktA1 LYS 24 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.85 1lktA1 ALA 25 H -0.11 0.13 0.15 -0.55 8.40 8.03 1lktA1 ALA 25 HA -0.03 0.17 0.43 -0.75 4.34 4.15 1lktA1 ALA 25 HB3 -0.04 0.02 -0.10 -0.04 1.41 1.25 1lktA1 VAL 26 H 0.05 0.68 0.20 -0.55 8.24 8.61 1lktA1 VAL 26 HA 0.01 0.10 0.64 -0.75 4.13 4.12 1lktA1 VAL 26 HB 0.03 0.00 0.06 -0.04 2.12 2.17 1lktA1 VAL 26 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1lktA1 VAL 26 HG23 0.06 0.01 -0.44 -0.04 0.95 0.55 1lktA1 ALA 27 H -0.00 0.43 -0.50 -0.55 8.40 7.78 1lktA1 ALA 27 HA -0.00 0.16 0.12 -0.75 4.34 3.86 1lktA1 ALA 27 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1lktA1 ASN 28 H -0.01 0.35 0.17 -0.55 8.53 8.48 1lktA1 ASN 28 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1lktA1 ASN 28 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1lktA1 ASN 28 HA -0.02 0.08 0.44 -0.75 4.76 4.50 1lktA1 ASN 28 HB2 -0.01 0.08 -0.26 -0.04 2.88 2.66 1lktA1 ASN 28 HB3 -0.01 0.00 0.29 -0.04 2.79 3.03 1lktA1 GLY 29 H -0.02 0.35 -0.08 -0.55 8.43 8.13 1lktA1 GLY 29 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 1lktA1 GLY 29 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1lktA1 LYS 30 H 0.03 0.68 0.28 -0.55 8.42 8.85 1lktA1 LYS 30 HA -0.17 0.34 0.97 -0.75 4.32 4.71 1lktA1 LYS 30 HB2 -0.04 -0.06 0.01 -0.04 1.87 1.73 1lktA1 LYS 30 HB3 -0.44 -0.01 -0.06 -0.04 1.79 1.24 1lktA1 LYS 30 HG2 -0.14 0.02 -0.12 -0.04 1.46 1.18 1lktA1 LYS 30 HG3 -0.07 0.11 -0.65 -0.04 1.46 0.81 1lktA1 LYS 30 HD2 0.00 -0.04 -0.12 -0.04 1.69 1.49 1lktA1 LYS 30 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 1lktA1 LYS 30 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1lktA1 LYS 30 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.81 1lktA1 ILE 31 H -0.28 0.59 0.27 -0.55 8.25 8.28 1lktA1 ILE 31 HA -0.07 0.30 1.15 -0.75 4.18 4.80 1lktA1 ILE 31 HB -0.25 -0.07 0.08 -0.04 1.89 1.61 1lktA1 ILE 31 HG12 -0.39 0.01 -0.11 -0.04 1.49 0.96 1lktA1 ILE 31 HG13 -0.37 -0.03 -0.25 -0.04 1.21 0.52 1lktA1 ILE 31 HG23 -0.13 0.01 -0.17 -0.04 0.93 0.60 1lktA1 ILE 31 HD13 -1.11 0.00 -0.14 -0.04 0.88 -0.41 1lktA1 TYR 32 H 0.16 0.68 0.34 -0.55 8.29 8.91 1lktA1 TYR 32 HA -0.03 0.13 0.92 -0.75 4.56 4.82 1lktA1 TYR 32 HB2 0.08 -0.12 -0.03 -0.04 3.06 2.96 1lktA1 TYR 32 HB3 0.01 0.19 -0.38 -0.04 2.98 2.75 1lktA1 TYR 32 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1lktA1 TYR 32 HE2 -0.26 0.03 -0.10 -0.04 6.85 6.47 1lktA1 ILE 33 H 0.03 0.23 0.16 -0.55 8.25 8.12 1lktA1 ILE 33 HA -0.00 0.32 1.01 -0.75 4.18 4.75 1lktA1 ILE 33 HB -0.11 0.02 0.09 -0.04 1.89 1.85 1lktA1 ILE 33 HG12 -0.11 -0.08 -0.26 -0.04 1.49 0.99 1lktA1 ILE 33 HG13 -0.21 0.01 -0.11 -0.04 1.21 0.86 1lktA1 ILE 33 HG23 -0.38 0.01 -0.08 -0.04 0.93 0.44 1lktA1 ILE 33 HD13 -0.18 0.04 -0.14 -0.04 0.88 0.56 1lktA1 GLY 34 H 0.10 0.44 0.22 -0.55 8.43 8.64 1lktA1 GLY 34 HA2 0.05 0.03 0.80 -0.51 4.01 4.38 1lktA1 GLY 34 HA3 0.08 0.05 0.28 -0.51 4.01 3.90 1lktA1 GLN 35 H 0.06 0.60 0.20 -0.55 8.47 8.78 1lktA1 GLN 35 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.88 1lktA1 GLN 35 HE22 0.03 0.11 -0.08 -0.04 7.69 7.71 1lktA1 GLN 35 HA 0.07 0.04 0.54 -0.75 4.36 4.25 1lktA1 GLN 35 HB2 0.05 -0.06 0.06 -0.04 2.15 2.15 1lktA1 GLN 35 HB3 0.04 0.05 -0.02 -0.04 2.02 2.05 1lktA1 GLN 35 HG2 0.04 0.14 -0.02 -0.04 2.40 2.51 1lktA1 GLN 35 HG3 0.03 0.01 0.04 -0.04 2.39 2.42 1lktA1 ILE 36 H 0.06 0.13 0.14 -0.55 8.25 8.03 1lktA1 ILE 36 HA 0.05 0.12 0.31 -0.75 4.18 3.90 1lktA1 ILE 36 HB 0.03 0.01 0.08 -0.04 1.89 1.97 1lktA1 ILE 36 HG12 -0.00 -0.11 -0.06 -0.04 1.49 1.27 1lktA1 ILE 36 HG13 0.03 0.10 -0.21 -0.04 1.21 1.09 1lktA1 ILE 36 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 1lktA1 ILE 36 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 1lktA1 ASP 37 H 0.07 0.57 0.29 -0.55 8.40 8.79 1lktA1 ASP 37 HA 0.17 -0.08 0.37 -0.75 4.63 4.34 1lktA1 ASP 37 HB2 0.05 0.11 -0.31 -0.04 2.71 2.53 1lktA1 ASP 37 HB3 0.07 -0.01 0.17 -0.04 2.70 2.89 1lktA1 THR 38 H 0.17 0.33 0.00 -0.55 8.28 8.23 1lktA1 THR 38 HA 0.05 0.10 0.63 -0.75 4.39 4.42 1lktA1 THR 38 HB 0.03 -0.09 0.06 -0.04 4.32 4.28 1lktA1 THR 38 HG23 0.04 0.08 -0.25 -0.04 1.22 1.05 1lktA1 ASP 39 H -0.00 0.17 0.07 -0.55 8.40 8.09 1lktA1 ASP 39 HA -0.04 0.13 0.59 -0.75 4.63 4.55 1lktA1 ASP 39 HB2 -0.09 0.05 0.08 -0.04 2.71 2.71 1lktA1 ASP 39 HB3 -0.05 0.00 0.19 -0.04 2.70 2.79 1lktA1 PRO 40 HA 0.05 0.14 -0.02 -0.51 4.44 4.10 1lktA1 PRO 40 HB2 0.20 -0.03 -0.43 -0.04 2.28 1.97 1lktA1 PRO 40 HB3 0.13 0.00 -0.71 -0.04 2.02 1.40 1lktA1 PRO 40 HG2 0.28 -0.02 -0.30 -0.04 2.03 1.94 1lktA1 PRO 40 HG3 0.21 0.09 -0.19 -0.04 2.03 2.10 1lktA1 PRO 40 HD2 0.17 0.01 0.05 -0.04 3.68 3.86 1lktA1 PRO 40 HD3 0.25 0.35 0.38 -0.04 3.65 4.59 1lktA1 VAL 41 H -0.10 0.02 -0.54 -0.55 8.24 7.07 1lktA1 VAL 41 HA -1.01 0.09 0.39 -0.75 4.13 2.85 1lktA1 VAL 41 HB -0.27 -0.02 -0.08 -0.04 2.12 1.71 1lktA1 VAL 41 HG13 -0.66 0.01 -0.08 -0.04 0.97 0.20 1lktA1 VAL 41 HG23 -0.41 -0.01 -0.07 -0.04 0.95 0.43 1lktA1 ASN 42 H -0.12 0.28 -0.30 -0.55 8.53 7.85 1lktA1 ASN 42 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 1lktA1 ASN 42 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.69 1lktA1 ASN 42 HA -0.10 0.12 0.52 -0.75 4.76 4.54 1lktA1 ASN 42 HB2 -0.07 -0.02 0.09 -0.04 2.88 2.84 1lktA1 ASN 42 HB3 -0.04 0.10 0.14 -0.04 2.79 2.95 1lktA1 PRO 43 HA -0.01 0.13 0.34 -0.51 4.44 4.38 1lktA1 PRO 43 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1lktA1 PRO 43 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1lktA1 PRO 43 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 1lktA1 PRO 43 HG3 -0.03 0.12 0.13 -0.04 2.03 2.20 1lktA1 PRO 43 HD2 -0.05 0.02 0.20 -0.04 3.68 3.82 1lktA1 PRO 43 HD3 -0.09 0.30 0.38 -0.04 3.65 4.20 1lktA1 ALA 44 H -0.02 0.07 -0.36 -0.55 8.40 7.54 1lktA1 ALA 44 HA -0.01 0.14 0.53 -0.75 4.34 4.25 1lktA1 ALA 44 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.40 1lktA1 ASN 45 H -0.01 0.59 -0.31 -0.55 8.53 8.25 1lktA1 ASN 45 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1lktA1 ASN 45 HD22 -0.02 0.62 0.13 -0.04 7.74 8.43 1lktA1 ASN 45 HA 0.02 0.16 0.79 -0.75 4.76 4.98 1lktA1 ASN 45 HB2 0.01 0.23 -0.11 -0.04 2.88 2.96 1lktA1 ASN 45 HB3 0.03 -0.17 -0.09 -0.04 2.79 2.52 1lktA1 GLN 46 H 0.01 0.19 -0.23 -0.55 8.47 7.89 1lktA1 GLN 46 HE21 0.12 -0.06 -0.06 -0.04 6.97 6.93 1lktA1 GLN 46 HE22 0.04 0.20 -0.12 -0.04 7.69 7.77 1lktA1 GLN 46 HA 0.03 0.14 0.78 -0.75 4.36 4.56 1lktA1 GLN 46 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 1lktA1 GLN 46 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1lktA1 GLN 46 HG2 0.08 0.03 0.04 -0.04 2.40 2.52 1lktA1 GLN 46 HG3 0.02 0.02 -0.17 -0.04 2.39 2.22 1lktA1 ILE 47 H 0.00 0.35 0.19 -0.55 8.25 8.23 1lktA1 ILE 47 HA -0.00 0.20 0.82 -0.75 4.18 4.45 1lktA1 ILE 47 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 1lktA1 ILE 47 HG12 0.01 -0.06 -0.22 -0.04 1.49 1.17 1lktA1 ILE 47 HG13 -0.02 0.11 -0.36 -0.04 1.21 0.90 1lktA1 ILE 47 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 1lktA1 ILE 47 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.84 1lktA1 PRO 48 HA -0.21 0.07 0.50 -0.51 4.44 4.29 1lktA1 PRO 48 HB2 -0.15 -0.04 0.05 -0.04 2.28 2.09 1lktA1 PRO 48 HB3 -0.31 0.04 0.07 -0.04 2.02 1.77 1lktA1 PRO 48 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1lktA1 PRO 48 HG3 -0.04 0.07 0.05 -0.04 2.03 2.07 1lktA1 PRO 48 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1lktA1 PRO 48 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 1lktA1 VAL 49 H -0.33 0.25 0.28 -0.55 8.24 7.89 1lktA1 VAL 49 HA -0.15 0.22 0.88 -0.75 4.13 4.33 1lktA1 VAL 49 HB -0.12 -0.02 -0.02 -0.04 2.12 1.91 1lktA1 VAL 49 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.71 1lktA1 VAL 49 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.69 1lktA1 TYR 50 H 0.07 0.64 0.29 -0.55 8.29 8.74 1lktA1 TYR 50 HA -0.04 0.16 0.96 -0.75 4.56 4.89 1lktA1 TYR 50 HB2 0.04 0.03 -0.13 -0.04 3.06 2.96 1lktA1 TYR 50 HB3 0.08 -0.05 -0.22 -0.04 2.98 2.75 1lktA1 TYR 50 HD2 -0.03 0.06 -0.21 -0.04 7.15 6.93 1lktA1 TYR 50 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.66 1lktA1 ILE 51 H 0.06 0.74 0.28 -0.55 8.25 8.77 1lktA1 ILE 51 HA 0.02 0.27 0.79 -0.75 4.18 4.51 1lktA1 ILE 51 HB -0.04 -0.05 0.20 -0.04 1.89 1.95 1lktA1 ILE 51 HG12 -0.11 0.00 -0.06 -0.04 1.49 1.28 1lktA1 ILE 51 HG13 -0.22 0.02 -0.04 -0.04 1.21 0.93 1lktA1 ILE 51 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1lktA1 ILE 51 HD13 -0.39 -0.01 -0.04 -0.04 0.88 0.40 1lktA1 GLU 52 H 0.04 0.57 0.22 -0.55 8.60 8.88 1lktA1 GLU 52 HA -0.25 0.30 0.96 -0.75 4.29 4.54 1lktA1 GLU 52 HB2 0.13 -0.03 -0.08 -0.04 2.09 2.07 1lktA1 GLU 52 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 1lktA1 GLU 52 HG2 -0.15 0.12 -0.23 -0.04 2.34 2.04 1lktA1 GLU 52 HG3 -0.51 0.08 -0.12 -0.04 2.34 1.76 1lktA1 ASN 53 H -0.14 0.65 0.09 -0.55 8.53 8.58 1lktA1 ASN 53 HD21 -0.01 0.03 -0.18 -0.04 7.03 6.82 1lktA1 ASN 53 HD22 -0.05 -0.09 -0.26 -0.04 7.74 7.30 1lktA1 ASN 53 HA -0.03 0.10 0.52 -0.75 4.76 4.60 1lktA1 ASN 53 HB2 -0.06 -0.13 0.05 -0.04 2.88 2.70 1lktA1 ASN 53 HB3 -0.03 -0.09 0.12 -0.04 2.79 2.74 1lktA1 GLU 54 H -0.02 0.17 0.18 -0.55 8.60 8.38 1lktA1 GLU 54 HA -0.02 0.14 0.39 -0.75 4.29 4.05 1lktA1 GLU 54 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 1lktA1 GLU 54 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.98 1lktA1 GLU 54 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 1lktA1 GLU 54 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1lktA1 ASP 55 H -0.03 -0.01 -0.24 -0.55 8.40 7.58 1lktA1 ASP 55 HA -0.02 0.09 0.31 -0.75 4.63 4.25 1lktA1 ASP 55 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 1lktA1 ASP 55 HB3 -0.04 -0.12 0.00 -0.04 2.70 2.50 1lktA1 GLY 56 H -0.08 0.37 -0.67 -0.55 8.43 7.49 1lktA1 GLY 56 HA2 -0.12 0.08 0.23 -0.51 4.01 3.70 1lktA1 GLY 56 HA3 -0.07 0.13 0.71 -0.51 4.01 4.28 1lktA1 SER 57 H -0.10 -0.13 -0.25 -0.55 8.46 7.42 1lktA1 SER 57 HA -0.09 0.16 0.51 -0.75 4.49 4.32 1lktA1 SER 57 HB2 -0.02 0.04 0.06 -0.04 3.95 3.98 1lktA1 SER 57 HB3 -0.04 0.05 -0.01 -0.04 3.93 3.90 1lktA1 HIS 58 H 0.03 0.19 0.16 -0.55 8.41 8.25 1lktA1 HIS 58 HA 0.01 0.52 1.09 -0.75 4.63 5.50 1lktA1 HIS 58 HB2 -0.13 -0.05 0.05 -0.04 3.26 3.09 1lktA1 HIS 58 HB3 -0.02 -0.03 -0.14 -0.04 3.20 2.96 1lktA1 HIS 58 HD2 0.01 -0.01 -0.35 -0.04 6.97 6.58 1lktA1 HIS 58 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.60 1lktA1 VAL 59 H 0.11 0.57 0.25 -0.55 8.24 8.62 1lktA1 VAL 59 HA 0.09 0.15 0.96 -0.75 4.13 4.58 1lktA1 VAL 59 HB 0.03 0.00 -0.02 -0.04 2.12 2.09 1lktA1 VAL 59 HG13 -0.02 -0.01 0.05 -0.04 0.97 0.95 1lktA1 VAL 59 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1lktA1 GLN 60 H 0.13 0.14 0.14 -0.55 8.47 8.34 1lktA1 GLN 60 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1lktA1 GLN 60 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 1lktA1 GLN 60 HA -0.16 0.19 0.83 -0.75 4.36 4.46 1lktA1 GLN 60 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.12 1lktA1 GLN 60 HB3 -0.00 -0.05 0.15 -0.04 2.02 2.07 1lktA1 GLN 60 HG2 -0.15 0.02 -0.23 -0.04 2.40 2.00 1lktA1 GLN 60 HG3 -0.42 0.19 0.18 -0.04 2.39 2.30 1lktA1 ILE 61 H -0.21 0.54 0.36 -0.55 8.25 8.38 1lktA1 ILE 61 HA -0.13 0.17 0.95 -0.75 4.18 4.41 1lktA1 ILE 61 HB -0.31 -0.05 0.16 -0.04 1.89 1.66 1lktA1 ILE 61 HG12 -0.23 -0.05 -0.11 -0.04 1.49 1.06 1lktA1 ILE 61 HG13 -0.18 0.11 -0.24 -0.04 1.21 0.86 1lktA1 ILE 61 HG23 -0.69 0.02 -0.16 -0.04 0.93 0.06 1lktA1 ILE 61 HD13 -0.29 -0.01 -0.07 -0.04 0.88 0.46 1lktA1 THR 62 H -0.01 0.07 0.16 -0.55 8.28 7.95 1lktA1 THR 62 HA -0.05 0.14 0.73 -0.75 4.39 4.46 1lktA1 THR 62 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 1lktA1 THR 62 HG23 0.05 0.01 -0.08 -0.04 1.22 1.15 1lktA1 GLN 63 H -0.02 0.13 0.20 -0.55 8.47 8.23 1lktA1 GLN 63 HE21 -0.00 0.38 0.29 -0.04 6.97 7.60 1lktA1 GLN 63 HE22 -0.05 0.16 0.11 -0.04 7.69 7.86 1lktA1 GLN 63 HA -0.08 0.15 0.68 -0.75 4.36 4.36 1lktA1 GLN 63 HB2 0.01 0.01 0.12 -0.04 2.15 2.24 1lktA1 GLN 63 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.08 1lktA1 GLN 63 HG2 -0.08 -0.01 -0.01 -0.04 2.40 2.25 1lktA1 GLN 63 HG3 -0.06 0.03 -0.06 -0.04 2.39 2.25 1lktA1 PRO 64 HA -0.27 0.08 0.44 -0.51 4.44 4.18 1lktA1 PRO 64 HB2 -0.56 0.01 0.04 -0.04 2.28 1.74 1lktA1 PRO 64 HB3 -1.42 -0.01 -0.02 -0.04 2.02 0.52 1lktA1 PRO 64 HG2 -0.17 0.02 -0.07 -0.04 2.03 1.76 1lktA1 PRO 64 HG3 -0.21 0.01 0.00 -0.04 2.03 1.79 1lktA1 PRO 64 HD2 -0.04 0.10 0.35 -0.04 3.68 4.05 1lktA1 PRO 64 HD3 0.03 0.07 0.14 -0.04 3.65 3.86 1lktA1 LEU 65 H -0.25 0.54 0.35 -0.55 8.37 8.46 1lktA1 LEU 65 HA -0.06 0.16 0.75 -0.75 4.35 4.44 1lktA1 LEU 65 HB2 -0.18 -0.08 0.07 -0.04 1.64 1.41 1lktA1 LEU 65 HB3 -0.09 0.01 0.03 -0.04 1.64 1.55 1lktA1 LEU 65 HG -0.13 0.02 0.03 -0.04 1.64 1.52 1lktA1 LEU 65 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1lktA1 LEU 65 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 1lktA1 ILE 66 H -0.03 0.20 0.22 -0.55 8.25 8.09 1lktA1 ILE 66 HA -0.09 0.31 0.83 -0.75 4.18 4.47 1lktA1 ILE 66 HB -0.02 0.03 0.16 -0.04 1.89 2.02 1lktA1 ILE 66 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.46 1lktA1 ILE 66 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.07 1lktA1 ILE 66 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1lktA1 ILE 66 HD13 -0.07 0.03 -0.25 -0.04 0.88 0.55 1lktA1 ILE 67 H -0.07 0.54 0.16 -0.55 8.25 8.33 1lktA1 ILE 67 HA -0.03 0.11 0.48 -0.75 4.18 3.97 1lktA1 ILE 67 HB -0.06 -0.02 0.13 -0.04 1.89 1.90 1lktA1 ILE 67 HG12 -0.30 0.00 -0.28 -0.04 1.49 0.87 1lktA1 ILE 67 HG13 -0.21 0.01 -0.36 -0.04 1.21 0.61 1lktA1 ILE 67 HG23 0.03 0.02 -0.30 -0.04 0.93 0.64 1lktA1 ILE 67 HD13 -0.26 -0.01 -0.19 -0.04 0.88 0.39 1lktA1 ASN 68 H 0.01 0.68 0.15 -0.55 8.53 8.82 1lktA1 ASN 68 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 1lktA1 ASN 68 HD22 0.00 0.08 -0.02 -0.04 7.74 7.77 1lktA1 ASN 68 HA -0.01 0.17 0.59 -0.75 4.76 4.76 1lktA1 ASN 68 HB2 -0.00 -0.05 0.18 -0.04 2.88 2.96 1lktA1 ASN 68 HB3 0.00 0.12 0.05 -0.04 2.79 2.92 1lktA1 ALA 69 H -0.01 0.22 0.17 -0.55 8.40 8.23 1lktA1 ALA 69 HA -0.01 0.06 0.41 -0.75 4.34 4.04 1lktA1 ALA 69 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1lktA1 ALA 70 H 0.00 0.03 -0.33 -0.55 8.40 7.56 1lktA1 ALA 70 HA -0.02 0.19 0.59 -0.75 4.34 4.35 1lktA1 ALA 70 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1lktA1 GLY 71 H 0.02 0.42 -0.49 -0.55 8.43 7.83 1lktA1 GLY 71 HA2 0.07 0.08 0.19 -0.51 4.01 3.84 1lktA1 GLY 71 HA3 0.06 0.15 0.67 -0.51 4.01 4.38 1lktA1 LYS 72 H 0.05 -0.06 -0.13 -0.55 8.42 7.73 1lktA1 LYS 72 HA 0.18 0.37 0.95 -0.75 4.32 5.07 1lktA1 LYS 72 HB2 0.04 -0.14 -0.03 -0.04 1.87 1.70 1lktA1 LYS 72 HB3 0.06 0.11 0.01 -0.04 1.79 1.93 1lktA1 LYS 72 HG2 0.05 0.29 -0.21 -0.04 1.46 1.54 1lktA1 LYS 72 HG3 0.04 -0.08 -0.48 -0.04 1.46 0.90 1lktA1 LYS 72 HD2 0.02 -0.10 -0.10 -0.04 1.69 1.47 1lktA1 LYS 72 HD3 0.03 0.01 -0.09 -0.04 1.68 1.59 1lktA1 LYS 72 HE2 0.01 0.10 -0.17 -0.04 2.99 2.89 1lktA1 LYS 72 HE3 0.01 0.04 -0.12 -0.04 2.99 2.88 1lktA1 ILE 73 H 0.17 0.25 0.17 -0.55 8.25 8.29 1lktA1 ILE 73 HA 0.00 0.24 0.58 -0.75 4.18 4.25 1lktA1 ILE 73 HB 0.07 0.06 0.09 -0.04 1.89 2.07 1lktA1 ILE 73 HG12 -0.14 -0.00 -0.12 -0.04 1.49 1.18 1lktA1 ILE 73 HG13 0.17 -0.01 0.04 -0.04 1.21 1.37 1lktA1 ILE 73 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1lktA1 ILE 73 HD13 0.07 0.01 -0.03 -0.04 0.88 0.88 1lktA1 VAL 74 H 0.02 0.60 0.37 -0.55 8.24 8.68 1lktA1 VAL 74 HA 0.06 0.26 0.86 -0.75 4.13 4.55 1lktA1 VAL 74 HB 0.02 0.03 -0.34 -0.04 2.12 1.79 1lktA1 VAL 74 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 1lktA1 VAL 74 HG23 0.01 -0.06 -0.45 -0.04 0.95 0.41 1lktA1 TYR 75 H 0.11 0.85 0.20 -0.55 8.29 8.90 1lktA1 TYR 75 HA -0.02 0.11 0.75 -0.75 4.56 4.65 1lktA1 TYR 75 HB2 -0.01 0.03 -0.09 -0.04 3.06 2.94 1lktA1 TYR 75 HB3 -0.00 0.02 0.07 -0.04 2.98 3.03 1lktA1 TYR 75 HD2 -0.02 0.03 -0.01 -0.04 7.15 7.11 1lktA1 TYR 75 HE2 -0.02 0.02 0.01 -0.04 6.85 6.83 1lktA1 ASN 76 H -0.42 0.20 0.10 -0.55 8.53 7.87 1lktA1 ASN 76 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 1lktA1 ASN 76 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1lktA1 ASN 76 HA -0.21 0.06 0.35 -0.75 4.76 4.20 1lktA1 ASN 76 HB2 -0.04 0.13 -0.39 -0.04 2.88 2.54 1lktA1 ASN 76 HB3 -0.04 0.02 0.30 -0.04 2.79 3.03 1lktA1 GLY 77 H -0.08 0.03 -0.22 -0.55 8.43 7.62 1lktA1 GLY 77 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.67 1lktA1 GLY 77 HA3 -0.03 0.11 0.29 -0.51 4.01 3.86 1lktA1 GLN 78 H 0.01 0.25 -0.70 -0.55 8.47 7.48 1lktA1 GLN 78 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.92 1lktA1 GLN 78 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 1lktA1 GLN 78 HA 0.01 0.15 0.92 -0.75 4.36 4.69 1lktA1 GLN 78 HB2 0.02 0.00 0.07 -0.04 2.15 2.21 1lktA1 GLN 78 HB3 0.01 0.04 -0.09 -0.04 2.02 1.94 1lktA1 GLN 78 HG2 0.05 0.31 0.07 -0.04 2.40 2.79 1lktA1 GLN 78 HG3 0.06 -0.00 -0.16 -0.04 2.39 2.25 1lktA1 LEU 79 H 0.02 0.12 0.13 -0.55 8.37 8.10 1lktA1 LEU 79 HA 0.04 0.25 0.64 -0.75 4.35 4.53 1lktA1 LEU 79 HB2 0.03 -0.05 0.15 -0.04 1.64 1.72 1lktA1 LEU 79 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 1lktA1 LEU 79 HG 0.03 0.04 -0.03 -0.04 1.64 1.65 1lktA1 LEU 79 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 1lktA1 LEU 79 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1lktA1 VAL 80 H 0.05 0.45 0.23 -0.55 8.24 8.42 1lktA1 VAL 80 HA 0.04 0.21 0.97 -0.75 4.13 4.59 1lktA1 VAL 80 HB 0.02 0.03 -0.05 -0.04 2.12 2.08 1lktA1 VAL 80 HG13 0.09 0.02 -0.18 -0.04 0.97 0.85 1lktA1 VAL 80 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 1lktA1 LYS 81 H 0.03 0.19 0.16 -0.55 8.42 8.24 1lktA1 LYS 81 HA 0.05 0.16 0.88 -0.75 4.32 4.66 1lktA1 LYS 81 HB2 0.03 0.01 0.05 -0.04 1.87 1.91 1lktA1 LYS 81 HB3 0.03 0.08 0.21 -0.04 1.79 2.06 1lktA1 LYS 81 HG2 0.06 -0.01 -0.31 -0.04 1.46 1.16 1lktA1 LYS 81 HG3 0.05 0.04 0.02 -0.04 1.46 1.52 1lktA1 LYS 81 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1lktA1 LYS 81 HD3 0.03 0.03 -0.04 -0.04 1.68 1.65 1lktA1 LYS 81 HE2 0.06 -0.00 -0.11 -0.04 2.99 2.90 1lktA1 LYS 81 HE3 0.04 0.02 -0.04 -0.04 2.99 2.98 1lktA1 ILE 82 H 0.06 0.21 0.14 -0.55 8.25 8.11 1lktA1 ILE 82 HA 0.05 0.31 1.04 -0.75 4.18 4.83 1lktA1 ILE 82 HB 0.03 -0.02 0.04 -0.04 1.89 1.90 1lktA1 ILE 82 HG12 0.03 -0.02 -0.30 -0.04 1.49 1.15 1lktA1 ILE 82 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.01 1lktA1 ILE 82 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 1lktA1 ILE 82 HD13 -0.04 0.03 -0.26 -0.04 0.88 0.57 1lktA1 VAL 83 H 0.11 0.66 0.34 -0.55 8.24 8.79 1lktA1 VAL 83 HA 0.10 0.17 0.86 -0.75 4.13 4.51 1lktA1 VAL 83 HB 0.09 0.09 0.02 -0.04 2.12 2.28 1lktA1 VAL 83 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.74 1lktA1 VAL 83 HG23 0.20 -0.00 -0.18 -0.04 0.95 0.93 1lktA1 THR 84 H 0.13 0.28 0.18 -0.55 8.28 8.31 1lktA1 THR 84 HA 0.19 0.21 0.84 -0.75 4.39 4.88 1lktA1 THR 84 HB 0.13 -0.07 0.12 -0.04 4.32 4.46 1lktA1 THR 84 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.01 1lktA1 VAL 85 H 0.14 0.18 0.13 -0.55 8.24 8.14 1lktA1 VAL 85 HA -0.00 0.13 0.58 -0.75 4.13 4.09 1lktA1 VAL 85 HB 0.06 -0.01 0.12 -0.04 2.12 2.25 1lktA1 VAL 85 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.88 1lktA1 VAL 85 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 1lktA1 GLN 86 H 0.09 0.07 0.02 -0.55 8.47 8.10 1lktA1 GLN 86 HE21 0.05 0.00 0.01 -0.04 6.97 6.99 1lktA1 GLN 86 HE22 0.03 0.02 -0.02 -0.04 7.69 7.69 1lktA1 GLN 86 HA 0.03 0.23 0.91 -0.75 4.36 4.77 1lktA1 GLN 86 HB2 0.02 -0.13 0.19 -0.04 2.15 2.19 1lktA1 GLN 86 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 1lktA1 GLN 86 HG2 0.07 0.35 -0.08 -0.04 2.40 2.69 1lktA1 GLN 86 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 1lktA1 GLY 87 H 0.00 0.07 0.15 -0.55 8.43 8.11 1lktA1 GLY 87 HA2 -0.17 0.08 0.45 -0.51 4.01 3.86 1lktA1 GLY 87 HA3 -0.07 -0.05 0.36 -0.51 4.01 3.74 1lktA1 HIS 88 H -0.39 0.06 0.29 -0.55 8.41 7.83 1lktA1 HIS 88 HA 0.03 0.18 0.76 -0.75 4.63 4.84 1lktA1 HIS 88 HB2 0.03 0.06 0.23 -0.04 3.26 3.54 1lktA1 HIS 88 HB3 0.03 0.10 -0.13 -0.04 3.20 3.15 1lktA1 HIS 88 HD2 0.02 0.03 -0.47 -0.04 6.97 6.50 1lktA1 HIS 88 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 1lktA1 SER 89 H 0.16 0.38 -0.09 -0.55 8.46 8.37 1lktA1 SER 89 HA -0.01 0.18 0.75 -0.75 4.49 4.65 1lktA1 SER 89 HB2 0.19 -0.05 0.12 -0.04 3.95 4.17 1lktA1 SER 89 HB3 0.12 -0.05 0.23 -0.04 3.93 4.18 1lktA1 MET 90 H -0.14 0.58 0.26 -0.55 8.47 8.63 1lktA1 MET 90 HA 0.13 0.38 0.98 -0.75 4.52 5.26 1lktA1 MET 90 HB2 0.17 0.07 -0.15 -0.04 2.15 2.19 1lktA1 MET 90 HB3 0.04 -0.07 0.07 -0.04 2.03 2.02 1lktA1 MET 90 HG2 0.07 -0.06 -0.42 -0.04 2.63 2.18 1lktA1 MET 90 HG3 0.06 0.06 -0.11 -0.04 2.56 2.53 1lktA1 MET 90 HE3 0.20 0.01 -0.10 -0.04 2.10 2.16 1lktA1 ALA 91 H 0.22 0.58 0.31 -0.55 8.40 8.96 1lktA1 ALA 91 HA 0.26 0.28 1.11 -0.75 4.34 5.23 1lktA1 ALA 91 HB3 0.44 -0.01 0.06 -0.04 1.41 1.86 1lktA1 ILE 92 H 0.02 0.75 0.38 -0.55 8.25 8.85 1lktA1 ILE 92 HA 0.08 0.27 1.10 -0.75 4.18 4.87 1lktA1 ILE 92 HB 0.02 -0.11 0.13 -0.04 1.89 1.89 1lktA1 ILE 92 HG12 -0.10 0.04 -0.14 -0.04 1.49 1.25 1lktA1 ILE 92 HG13 0.05 -0.07 -0.42 -0.04 1.21 0.73 1lktA1 ILE 92 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.67 1lktA1 ILE 92 HD13 0.24 0.00 -0.13 -0.04 0.88 0.96 1lktA1 TYR 93 H 0.21 0.88 0.39 -0.55 8.29 9.22 1lktA1 TYR 93 HA 0.05 0.10 1.06 -0.75 4.56 5.01 1lktA1 TYR 93 HB2 0.11 0.05 0.10 -0.04 3.06 3.27 1lktA1 TYR 93 HB3 0.07 0.03 -0.06 -0.04 2.98 2.97 1lktA1 TYR 93 HD2 0.14 0.08 -0.47 -0.04 7.15 6.86 1lktA1 TYR 93 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.73 1lktA1 ASP 94 H 0.08 0.65 0.28 -0.55 8.40 8.86 1lktA1 ASP 94 HA 0.04 0.18 0.71 -0.75 4.63 4.81 1lktA1 ASP 94 HB2 0.02 -0.02 0.12 -0.04 2.71 2.80 1lktA1 ASP 94 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1lktA1 ALA 95 H 0.02 0.20 0.01 -0.55 8.40 8.09 1lktA1 ALA 95 HA 0.02 0.30 0.38 -0.75 4.34 4.28 1lktA1 ALA 95 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1lktA1 ASN 96 H 0.04 -0.04 -0.51 -0.55 8.53 7.47 1lktA1 ASN 96 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1lktA1 ASN 96 HD22 0.01 0.09 -0.08 -0.04 7.74 7.73 1lktA1 ASN 96 HA 0.03 0.25 0.74 -0.75 4.76 5.02 1lktA1 ASN 96 HB2 0.03 -0.07 0.00 -0.04 2.88 2.80 1lktA1 ASN 96 HB3 0.03 0.05 0.14 -0.04 2.79 2.96 1lktA1 GLY 97 H 0.08 0.57 -0.34 -0.55 8.43 8.19 1lktA1 GLY 97 HA2 0.15 0.05 0.23 -0.51 4.01 3.94 1lktA1 GLY 97 HA3 0.08 0.08 0.33 -0.51 4.01 3.99 1lktA1 SER 98 H 0.11 -0.02 -0.40 -0.55 8.46 7.60 1lktA1 SER 98 HA 0.08 0.15 0.67 -0.75 4.49 4.63 1lktA1 SER 98 HB2 0.04 0.08 -0.07 -0.04 3.95 3.96 1lktA1 SER 98 HB3 0.03 -0.12 0.01 -0.04 3.93 3.81 1lktA1 GLN 99 H -0.05 0.18 0.14 -0.55 8.47 8.20 1lktA1 GLN 99 HE21 -0.12 -0.01 -0.07 -0.04 6.97 6.73 1lktA1 GLN 99 HE22 -0.15 -0.00 -0.06 -0.04 7.69 7.44 1lktA1 GLN 99 HA -0.73 0.08 0.69 -0.75 4.36 3.65 1lktA1 GLN 99 HB2 -0.50 0.02 0.05 -0.04 2.15 1.68 1lktA1 GLN 99 HB3 -0.18 0.00 0.10 -0.04 2.02 1.91 1lktA1 GLN 99 HG2 -0.22 -0.01 -0.53 -0.04 2.40 1.60 1lktA1 GLN 99 HG3 -0.64 0.03 -0.05 -0.04 2.39 1.69 1lktA1 VAL 100 H -0.24 0.64 0.53 -0.55 8.24 8.62 1lktA1 VAL 100 HA -0.04 0.05 0.57 -0.75 4.13 3.96 1lktA1 VAL 100 HB -0.02 0.08 0.00 -0.04 2.12 2.14 1lktA1 VAL 100 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1lktA1 VAL 100 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1lktA1 ASP 101 H -0.10 0.35 0.30 -0.55 8.40 8.40 1lktA1 ASP 101 HA 0.01 0.12 0.58 -0.75 4.63 4.59 1lktA1 ASP 101 HB2 0.02 0.10 -0.39 -0.04 2.71 2.40 1lktA1 ASP 101 HB3 0.03 -0.05 -0.10 -0.04 2.70 2.54 1lktA1 TYR 102 H 0.08 0.28 0.17 -0.55 8.29 8.27 1lktA1 TYR 102 HA 0.01 0.37 1.00 -0.75 4.56 5.19 1lktA1 TYR 102 HB2 -0.02 0.00 -0.04 -0.04 3.06 2.97 1lktA1 TYR 102 HB3 -0.01 -0.01 0.07 -0.04 2.98 2.99 1lktA1 TYR 102 HD2 0.04 0.00 -0.12 -0.04 7.15 7.03 1lktA1 TYR 102 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 1lktA1 ILE 103 H -0.39 0.86 0.29 -0.55 8.25 8.46 1lktA1 ILE 103 HA -0.27 0.14 0.87 -0.75 4.18 4.16 1lktA1 ILE 103 HB -0.16 -0.01 0.17 -0.04 1.89 1.85 1lktA1 ILE 103 HG12 -0.17 -0.08 -0.36 -0.04 1.49 0.83 1lktA1 ILE 103 HG13 -0.21 0.04 -0.06 -0.04 1.21 0.95 1lktA1 ILE 103 HG23 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1lktA1 ILE 103 HD13 -0.54 0.03 -0.01 -0.04 0.88 0.32 1lktA1 ALA 104 H -0.34 0.24 0.07 -0.55 8.40 7.82 1lktA1 ALA 104 HA -0.38 0.09 0.50 -0.75 4.34 3.80 1lktA1 ALA 104 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 1lktA1 ASN 105 H -0.07 0.14 -0.16 -0.55 8.53 7.89 1lktA1 ASN 105 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 1lktA1 ASN 105 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 1lktA1 ASN 105 HA -0.04 0.26 0.79 -0.75 4.76 5.02 1lktA1 ASN 105 HB2 0.00 0.05 -0.14 -0.04 2.88 2.75 1lktA1 ASN 105 HB3 0.00 -0.01 0.14 -0.04 2.79 2.88 1lktA1 VAL 106 H -0.11 0.76 0.18 -0.55 8.24 8.53 1lktA1 VAL 106 HA -0.04 0.06 0.37 -0.75 4.13 3.77 1lktA1 VAL 106 HB -0.46 -0.09 0.23 -0.04 2.12 1.76 1lktA1 VAL 106 HG13 -0.12 0.03 -0.11 -0.04 0.97 0.74 1lktA1 VAL 106 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1lktA1 LEU 107 H -0.10 -0.01 -0.20 -0.55 8.37 7.52 1lktA1 LEU 107 HA -0.03 0.15 0.30 -0.75 4.35 4.01 1lktA1 LEU 107 HB2 -0.05 -0.12 0.09 -0.04 1.64 1.52 1lktA1 LEU 107 HB3 -0.02 0.07 -0.07 -0.04 1.64 1.57 1lktA1 LEU 107 HG -0.02 0.07 0.04 -0.04 1.64 1.69 1lktA1 LEU 107 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.78 1lktA1 LEU 107 HD23 -0.03 -0.01 0.07 -0.04 0.89 0.87 1lktA1 LYS 108 H -0.00 0.19 -0.33 -0.55 8.42 7.73 1lktA1 LYS 108 HA -0.01 0.15 0.73 -0.75 4.32 4.44 1lktA1 LYS 108 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1lktA1 LYS 108 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1lktA1 LYS 108 HG2 -0.00 0.05 0.00 -0.04 1.46 1.46 1lktA1 LYS 108 HG3 -0.00 -0.09 -0.06 -0.04 1.46 1.27 1lktA1 LYS 108 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1lktA1 LYS 108 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1lktA1 LYS 108 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1lktA1 LYS 108 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1lktA1 TYR 109 H 0.11 0.32 -0.17 -0.55 8.29 7.99 1lktA1 TYR 109 HA -0.02 0.07 0.32 -0.75 4.56 4.18 1lktA1 TYR 109 HB2 -0.04 -0.10 0.03 -0.04 3.06 2.91 1lktA1 TYR 109 HB3 -0.03 0.11 0.11 -0.04 2.98 3.12 1lktA1 TYR 109 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.10 1lktA1 TYR 109 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.82