============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 -3.246 -7.717 3.489 -99.200 -91.000 PHE 13 1.000 -10.385 1.269 -1.234 -99.200 -91.000 PHE 14 1.000 -1.791 2.917 -2.898 -99.200 -91.000 HIS 17 0.900 -5.117 14.971 -8.082 -99.200 -91.000 HIS 25 0.900 3.875 9.986 9.830 -99.200 -91.000 TRP 57 1.040 4.432 13.353 -4.700 -99.200 -91.000 TRP6 57 1.020 4.918 12.909 -2.446 -99.200 -91.000 TYR 61 0.840 10.763 11.177 0.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keeA14 LYS 1 H 0.00 0.00 0.05 -0.55 8.42 7.92 2keeA14 LYS 1 HA 0.00 -0.04 0.19 -0.75 4.32 3.72 2keeA14 LYS 1 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.74 2keeA14 LYS 1 HB3 0.00 0.06 -0.04 -0.04 1.79 1.78 2keeA14 LYS 1 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 2keeA14 LYS 1 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 2keeA14 LYS 1 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 2keeA14 LYS 1 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2keeA14 LYS 1 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2keeA14 LYS 1 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2keeA14 PRO 2 HA 0.00 0.06 0.52 -0.51 4.44 4.51 2keeA14 PRO 2 HB2 0.00 0.01 -0.07 -0.04 2.28 2.19 2keeA14 PRO 2 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2keeA14 PRO 2 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2keeA14 PRO 2 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2keeA14 PRO 2 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2keeA14 PRO 2 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2keeA14 VAL 3 H 0.01 0.14 0.13 -0.55 8.24 7.96 2keeA14 VAL 3 HA 0.01 0.06 0.56 -0.75 4.13 4.00 2keeA14 VAL 3 HB 0.01 0.05 0.10 -0.04 2.12 2.23 2keeA14 VAL 3 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 2keeA14 VAL 3 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 2keeA14 SER 4 H 0.01 0.22 0.22 -0.55 8.46 8.35 2keeA14 SER 4 HA 0.00 0.16 0.63 -0.75 4.49 4.53 2keeA14 SER 4 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2keeA14 SER 4 HB3 0.00 0.04 0.01 -0.04 3.93 3.95 2keeA14 LEU 5 H 0.01 0.04 -0.05 -0.55 8.37 7.82 2keeA14 LEU 5 HA -0.01 0.11 0.73 -0.75 4.35 4.42 2keeA14 LEU 5 HB2 0.00 -0.02 0.04 -0.04 1.64 1.63 2keeA14 LEU 5 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 2keeA14 LEU 5 HG -0.03 0.00 -0.05 -0.04 1.64 1.51 2keeA14 LEU 5 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2keeA14 LEU 5 HD23 0.00 0.00 -0.34 -0.04 0.89 0.52 2keeA14 SER 6 H 0.01 0.17 0.03 -0.55 8.46 8.12 2keeA14 SER 6 HA 0.04 0.24 0.96 -0.75 4.49 4.97 2keeA14 SER 6 HB2 0.05 -0.04 0.11 -0.04 3.95 4.03 2keeA14 SER 6 HB3 0.05 -0.00 0.01 -0.04 3.93 3.94 2keeA14 TYR 7 H 0.06 0.13 0.03 -0.55 8.29 7.96 2keeA14 TYR 7 HA -0.04 0.11 0.58 -0.75 4.56 4.45 2keeA14 TYR 7 HB2 -0.02 0.17 -0.18 -0.04 3.06 2.99 2keeA14 TYR 7 HB3 -0.02 -0.04 -0.07 -0.04 2.98 2.80 2keeA14 TYR 7 HD2 -0.02 0.04 -0.08 -0.04 7.15 7.04 2keeA14 TYR 7 HE2 -0.02 0.02 -0.24 -0.04 6.85 6.57 2keeA14 ARG 8 H -0.24 0.24 -0.02 -0.55 8.46 7.89 2keeA14 ARG 8 HA -0.41 0.14 0.84 -0.75 4.34 4.16 2keeA14 ARG 8 HB2 -0.22 -0.02 0.16 -0.04 1.90 1.78 2keeA14 ARG 8 HB3 -0.20 0.04 0.05 -0.04 1.80 1.65 2keeA14 ARG 8 HG2 -0.11 0.01 0.02 -0.04 1.67 1.55 2keeA14 ARG 8 HG3 -0.13 0.08 0.08 -0.04 1.67 1.67 2keeA14 ARG 8 HD2 -0.06 0.06 -0.05 -0.04 3.22 3.13 2keeA14 ARG 8 HD3 -0.10 -0.23 -0.59 -0.04 3.22 2.26 2keeA14 CYS 9 H -0.75 0.13 -0.15 -0.55 8.50 7.19 2keeA14 CYS 9 HA -0.24 0.01 0.24 -0.75 4.58 3.83 2keeA14 CYS 9 HB2 -0.21 0.38 -0.12 -0.04 2.97 2.97 2keeA14 CYS 9 HB3 -0.07 -0.09 0.02 -0.04 2.97 2.79 2keeA14 PRO 10 HA 0.18 0.09 0.42 -0.51 4.44 4.62 2keeA14 PRO 10 HB2 0.06 0.00 -0.05 -0.04 2.28 2.25 2keeA14 PRO 10 HB3 0.09 0.05 0.04 -0.04 2.02 2.15 2keeA14 PRO 10 HG2 0.07 0.04 0.01 -0.04 2.03 2.11 2keeA14 PRO 10 HG3 0.14 0.06 0.02 -0.04 2.03 2.21 2keeA14 PRO 10 HD2 0.02 0.11 0.15 -0.04 3.68 3.91 2keeA14 PRO 10 HD3 0.06 0.08 0.08 -0.04 3.65 3.82 2keeA14 CYS 11 H -0.04 0.10 -0.32 -0.55 8.50 7.69 2keeA14 CYS 11 HA -0.08 0.16 0.97 -0.75 4.58 4.88 2keeA14 CYS 11 HB2 0.02 -0.02 0.06 -0.04 2.97 2.98 2keeA14 CYS 11 HB3 -0.22 0.06 -0.08 -0.04 2.97 2.69 2keeA14 ARG 12 H -0.18 0.18 0.03 -0.55 8.46 7.94 2keeA14 ARG 12 HA -0.46 0.30 0.59 -0.75 4.34 4.01 2keeA14 ARG 12 HB2 -0.33 -0.06 0.09 -0.04 1.90 1.56 2keeA14 ARG 12 HB3 -0.83 -0.03 0.04 -0.04 1.80 0.94 2keeA14 ARG 12 HG2 -0.25 -0.02 0.03 -0.04 1.67 1.39 2keeA14 ARG 12 HG3 -0.15 0.11 -0.08 -0.04 1.67 1.50 2keeA14 ARG 12 HD2 -0.09 -0.04 -0.02 -0.04 3.22 3.02 2keeA14 ARG 12 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 2keeA14 PHE 13 H -0.21 0.08 -0.05 -0.55 8.34 7.60 2keeA14 PHE 13 HA -0.24 0.21 0.89 -0.75 4.62 4.73 2keeA14 PHE 13 HB2 -0.07 -0.05 0.03 -0.04 3.15 3.01 2keeA14 PHE 13 HB3 -0.05 0.06 -0.02 -0.04 3.06 3.02 2keeA14 PHE 13 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.16 2keeA14 PHE 13 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.27 2keeA14 PHE 13 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 2keeA14 PHE 14 H 0.08 0.24 0.10 -0.55 8.34 8.20 2keeA14 PHE 14 HA 0.08 0.17 0.91 -0.75 4.62 5.02 2keeA14 PHE 14 HB2 0.05 0.03 -0.06 -0.04 3.15 3.13 2keeA14 PHE 14 HB3 0.05 -0.16 -0.09 -0.04 3.06 2.82 2keeA14 PHE 14 HD2 0.02 -0.05 -0.30 -0.04 7.28 6.90 2keeA14 PHE 14 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2keeA14 PHE 14 HZ -0.04 0.04 -0.01 -0.04 7.32 7.27 2keeA14 GLU 15 H 0.23 0.56 0.34 -0.55 8.60 9.19 2keeA14 GLU 15 HA 0.13 0.20 0.68 -0.75 4.29 4.54 2keeA14 GLU 15 HB2 0.13 0.04 0.16 -0.04 2.09 2.38 2keeA14 GLU 15 HB3 0.15 -0.18 0.13 -0.04 1.99 2.06 2keeA14 GLU 15 HG2 0.09 0.10 0.02 -0.04 2.34 2.51 2keeA14 GLU 15 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 2keeA14 SER 16 H 0.18 0.14 0.18 -0.55 8.46 8.41 2keeA14 SER 16 HA 0.09 -0.13 0.40 -0.75 4.49 4.10 2keeA14 SER 16 HB2 0.14 -0.06 -0.18 -0.04 3.95 3.81 2keeA14 SER 16 HB3 0.15 0.32 -0.21 -0.04 3.93 4.14 2keeA14 HIS 17 H 0.21 0.05 -0.60 -0.55 8.41 7.53 2keeA14 HIS 17 HA 0.09 0.23 0.84 -0.75 4.63 5.04 2keeA14 HIS 17 HB2 0.06 0.13 -0.08 -0.04 3.26 3.33 2keeA14 HIS 17 HB3 0.05 -0.03 0.01 -0.04 3.20 3.19 2keeA14 HIS 17 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 2keeA14 HIS 17 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 2keeA14 VAL 18 H 0.19 0.02 -0.23 -0.55 8.24 7.67 2keeA14 VAL 18 HA 0.02 0.15 0.51 -0.75 4.13 4.05 2keeA14 VAL 18 HB 0.27 -0.03 -0.06 -0.04 2.12 2.25 2keeA14 VAL 18 HG13 0.00 0.06 -0.21 -0.04 0.97 0.78 2keeA14 VAL 18 HG23 0.13 -0.03 -0.11 -0.04 0.95 0.89 2keeA14 ALA 19 H -0.15 0.15 0.16 -0.55 8.40 8.01 2keeA14 ALA 19 HA -0.61 0.19 0.83 -0.75 4.34 3.99 2keeA14 ALA 19 HB3 -0.25 0.03 0.07 -0.04 1.41 1.22 2keeA14 ARG 20 H -1.15 0.19 0.12 -0.55 8.46 7.06 2keeA14 ARG 20 HA -1.60 0.10 0.26 -0.75 4.34 2.35 2keeA14 ARG 20 HB2 -0.82 -0.01 0.08 -0.04 1.90 1.10 2keeA14 ARG 20 HB3 -0.44 -0.02 0.11 -0.04 1.80 1.40 2keeA14 ARG 20 HG2 -0.06 0.04 -0.03 -0.04 1.67 1.57 2keeA14 ARG 20 HG3 -0.22 0.06 -0.21 -0.04 1.67 1.26 2keeA14 ARG 20 HD2 -0.36 -0.01 0.07 -0.04 3.22 2.88 2keeA14 ARG 20 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.18 2keeA14 ALA 21 H -0.35 0.02 -0.25 -0.55 8.40 7.28 2keeA14 ALA 21 HA -0.16 0.22 0.41 -0.75 4.34 4.06 2keeA14 ALA 21 HB3 -0.13 0.01 0.04 -0.04 1.41 1.30 2keeA14 ASN 22 H -0.26 0.34 -0.46 -0.55 8.53 7.61 2keeA14 ASN 22 HA -0.08 0.17 0.75 -0.75 4.76 4.85 2keeA14 ASN 22 HB2 -0.10 0.01 0.07 -0.04 2.88 2.82 2keeA14 ASN 22 HB3 -0.12 0.07 0.12 -0.04 2.79 2.82 2keeA14 ASN 22 HD21 -0.02 0.00 0.07 -0.04 7.03 7.04 2keeA14 ASN 22 HD22 0.00 -0.04 0.08 -0.04 7.74 7.74 2keeA14 VAL 23 H -0.18 0.26 -0.48 -0.55 8.24 7.30 2keeA14 VAL 23 HA -0.01 0.28 0.91 -0.75 4.13 4.55 2keeA14 VAL 23 HB -0.15 0.18 0.08 -0.04 2.12 2.19 2keeA14 VAL 23 HG13 0.05 -0.04 -0.28 -0.04 0.97 0.66 2keeA14 VAL 23 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 2keeA14 LYS 24 H 0.02 0.67 0.26 -0.55 8.42 8.81 2keeA14 LYS 24 HA 0.00 0.21 0.84 -0.75 4.32 4.62 2keeA14 LYS 24 HB2 0.04 0.01 -0.03 -0.04 1.87 1.84 2keeA14 LYS 24 HB3 0.01 0.02 -0.03 -0.04 1.79 1.74 2keeA14 LYS 24 HG2 0.03 0.16 -0.31 -0.04 1.46 1.29 2keeA14 LYS 24 HG3 0.07 -0.22 0.08 -0.04 1.46 1.35 2keeA14 LYS 24 HD2 0.02 0.07 -0.19 -0.04 1.69 1.54 2keeA14 LYS 24 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 2keeA14 LYS 24 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2keeA14 LYS 24 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 2keeA14 HIS 25 H 0.12 0.04 0.21 -0.55 8.41 8.24 2keeA14 HIS 25 HA 0.02 0.24 0.87 -0.75 4.63 5.00 2keeA14 HIS 25 HB2 0.02 0.06 -0.02 -0.04 3.26 3.29 2keeA14 HIS 25 HB3 0.02 -0.08 0.07 -0.04 3.20 3.17 2keeA14 HIS 25 HD2 0.04 -0.03 -0.40 -0.04 6.97 6.53 2keeA14 HIS 25 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 2keeA14 LEU 26 H -0.39 0.26 0.08 -0.55 8.37 7.77 2keeA14 LEU 26 HA -0.01 0.22 0.98 -0.75 4.35 4.79 2keeA14 LEU 26 HB2 -0.05 0.02 -0.25 -0.04 1.64 1.32 2keeA14 LEU 26 HB3 -0.09 0.04 0.09 -0.04 1.64 1.64 2keeA14 LEU 26 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 2keeA14 LEU 26 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 2keeA14 LEU 26 HD23 -0.47 0.00 -0.09 -0.04 0.89 0.29 2keeA14 LYS 27 H 0.03 0.92 0.32 -0.55 8.42 9.14 2keeA14 LYS 27 HA -0.04 0.18 0.97 -0.75 4.32 4.67 2keeA14 LYS 27 HB2 0.36 -0.01 -0.02 -0.04 1.87 2.16 2keeA14 LYS 27 HB3 0.16 -0.06 0.22 -0.04 1.79 2.07 2keeA14 LYS 27 HG2 0.15 -0.00 -0.04 -0.04 1.46 1.52 2keeA14 LYS 27 HG3 0.08 -0.01 -0.21 -0.04 1.46 1.28 2keeA14 LYS 27 HD2 0.04 0.01 0.10 -0.04 1.69 1.79 2keeA14 LYS 27 HD3 0.13 0.00 -0.00 -0.04 1.68 1.76 2keeA14 LYS 27 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.98 2keeA14 LYS 27 HE3 0.06 0.00 -0.09 -0.04 2.99 2.92 2keeA14 ILE 28 H 0.03 0.25 0.11 -0.55 8.25 8.08 2keeA14 ILE 28 HA 0.03 0.21 1.09 -0.75 4.18 4.76 2keeA14 ILE 28 HB 0.06 0.04 0.14 -0.04 1.89 2.08 2keeA14 ILE 28 HG12 0.02 -0.02 -0.30 -0.04 1.49 1.16 2keeA14 ILE 28 HG13 0.05 0.01 -0.33 -0.04 1.21 0.91 2keeA14 ILE 28 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2keeA14 ILE 28 HD13 0.22 0.01 -0.11 -0.04 0.88 0.95 2keeA14 LEU 29 H 0.04 0.79 0.40 -0.55 8.37 9.05 2keeA14 LEU 29 HA 0.03 0.21 1.03 -0.75 4.35 4.86 2keeA14 LEU 29 HB2 0.04 0.03 0.03 -0.04 1.64 1.69 2keeA14 LEU 29 HB3 0.04 0.01 -0.06 -0.04 1.64 1.60 2keeA14 LEU 29 HG 0.05 -0.07 -0.01 -0.04 1.64 1.57 2keeA14 LEU 29 HD13 0.05 0.00 -0.07 -0.04 0.93 0.88 2keeA14 LEU 29 HD23 0.07 0.04 -0.05 -0.04 0.89 0.90 2keeA14 ASN 30 H 0.02 0.21 0.16 -0.55 8.53 8.37 2keeA14 ASN 30 HA 0.01 0.09 0.94 -0.75 4.76 5.04 2keeA14 ASN 30 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2keeA14 ASN 30 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 2keeA14 ASN 30 HD21 -0.00 0.03 -0.16 -0.04 7.03 6.86 2keeA14 ASN 30 HD22 0.00 -0.00 -0.09 -0.04 7.74 7.61 2keeA14 THR 31 H 0.02 0.62 0.27 -0.55 8.28 8.65 2keeA14 THR 31 HA 0.03 0.23 0.92 -0.75 4.39 4.82 2keeA14 THR 31 HB 0.02 -0.08 0.20 -0.04 4.32 4.42 2keeA14 THR 31 HG23 0.04 -0.06 -0.04 -0.04 1.22 1.12 2keeA14 PRO 32 HA 0.01 0.09 0.28 -0.51 4.44 4.31 2keeA14 PRO 32 HB2 0.02 -0.01 0.04 -0.04 2.28 2.30 2keeA14 PRO 32 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2keeA14 PRO 32 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 2keeA14 PRO 32 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2keeA14 PRO 32 HD2 0.03 0.05 0.23 -0.04 3.68 3.96 2keeA14 PRO 32 HD3 0.02 0.39 0.26 -0.04 3.65 4.28 2keeA14 ASN 33 H 0.02 0.06 -0.34 -0.55 8.53 7.73 2keeA14 ASN 33 HA 0.00 0.20 0.50 -0.75 4.76 4.70 2keeA14 ASN 33 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 2keeA14 ASN 33 HB3 -0.00 0.04 0.16 -0.04 2.79 2.95 2keeA14 ASN 33 HD21 0.01 0.05 -0.00 -0.04 7.03 7.05 2keeA14 ASN 33 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2keeA14 CYS 34 H -0.00 0.41 -0.62 -0.55 8.50 7.74 2keeA14 CYS 34 HA -0.02 0.18 0.86 -0.75 4.58 4.85 2keeA14 CYS 34 HB2 0.00 -0.09 0.14 -0.04 2.97 2.99 2keeA14 CYS 34 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 2keeA14 ALA 35 H 0.01 0.34 0.28 -0.55 8.40 8.48 2keeA14 ALA 35 HA -0.01 0.10 0.48 -0.75 4.34 4.15 2keeA14 ALA 35 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.35 2keeA14 LEU 36 H -0.03 0.14 0.15 -0.55 8.37 8.08 2keeA14 LEU 36 HA -0.00 0.11 0.89 -0.75 4.35 4.59 2keeA14 LEU 36 HB2 -0.06 -0.02 0.13 -0.04 1.64 1.65 2keeA14 LEU 36 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.48 2keeA14 LEU 36 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 2keeA14 LEU 36 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 2keeA14 LEU 36 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2keeA14 GLN 37 H 0.02 0.82 0.44 -0.55 8.47 9.21 2keeA14 GLN 37 HA 0.12 0.13 0.92 -0.75 4.36 4.78 2keeA14 GLN 37 HB2 0.06 0.08 0.16 -0.04 2.15 2.41 2keeA14 GLN 37 HB3 0.09 -0.04 0.02 -0.04 2.02 2.04 2keeA14 GLN 37 HG2 0.07 -0.05 0.01 -0.04 2.40 2.39 2keeA14 GLN 37 HG3 0.13 -0.02 0.03 -0.04 2.39 2.49 2keeA14 GLN 37 HE21 0.20 -0.00 -0.12 -0.04 6.97 7.01 2keeA14 GLN 37 HE22 0.40 -0.02 0.07 -0.04 7.69 8.11 2keeA14 ILE 38 H 0.07 0.34 0.19 -0.55 8.25 8.30 2keeA14 ILE 38 HA 0.03 0.36 1.34 -0.75 4.18 5.16 2keeA14 ILE 38 HB -0.09 0.04 0.04 -0.04 1.89 1.84 2keeA14 ILE 38 HG12 -0.03 0.06 -0.28 -0.04 1.49 1.20 2keeA14 ILE 38 HG13 -0.09 -0.03 -0.41 -0.04 1.21 0.64 2keeA14 ILE 38 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2keeA14 ILE 38 HD13 -0.16 0.00 -0.17 -0.04 0.88 0.51 2keeA14 VAL 39 H 0.08 0.92 0.41 -0.55 8.24 9.10 2keeA14 VAL 39 HA 0.13 0.15 1.27 -0.75 4.13 4.92 2keeA14 VAL 39 HB 0.14 -0.04 0.17 -0.04 2.12 2.35 2keeA14 VAL 39 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 2keeA14 VAL 39 HG23 0.10 0.01 -0.13 -0.04 0.95 0.88 2keeA14 ALA 40 H 0.13 0.80 0.43 -0.55 8.40 9.22 2keeA14 ALA 40 HA 0.16 0.47 1.16 -0.75 4.34 5.38 2keeA14 ALA 40 HB3 0.14 -0.03 -0.07 -0.04 1.41 1.41 2keeA14 ARG 41 H 0.12 0.53 0.38 -0.55 8.46 8.95 2keeA14 ARG 41 HA 0.06 0.21 1.17 -0.75 4.34 5.03 2keeA14 ARG 41 HB2 0.14 -0.11 0.24 -0.04 1.90 2.13 2keeA14 ARG 41 HB3 0.05 0.08 -0.02 -0.04 1.80 1.87 2keeA14 ARG 41 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.55 2keeA14 ARG 41 HG3 -0.01 0.03 -0.04 -0.04 1.67 1.60 2keeA14 ARG 41 HD2 0.02 0.08 -0.12 -0.04 3.22 3.16 2keeA14 ARG 41 HD3 0.02 0.12 -0.37 -0.04 3.22 2.95 2keeA14 LEU 42 H 0.04 0.80 0.41 -0.55 8.37 9.06 2keeA14 LEU 42 HA 0.01 0.37 0.79 -0.75 4.35 4.77 2keeA14 LEU 42 HB2 0.02 -0.23 0.24 -0.04 1.64 1.64 2keeA14 LEU 42 HB3 0.02 -0.20 0.13 -0.04 1.64 1.54 2keeA14 LEU 42 HG 0.05 0.12 -0.03 -0.04 1.64 1.74 2keeA14 LEU 42 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 2keeA14 LEU 42 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 2keeA14 LYS 43 H -0.01 0.64 0.39 -0.55 8.42 8.89 2keeA14 LYS 43 HA -0.00 0.19 0.76 -0.75 4.32 4.51 2keeA14 LYS 43 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.89 2keeA14 LYS 43 HB3 -0.02 0.04 0.02 -0.04 1.79 1.80 2keeA14 LYS 43 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2keeA14 LYS 43 HG3 -0.02 0.01 -0.40 -0.04 1.46 1.02 2keeA14 LYS 43 HD2 -0.03 0.10 -0.37 -0.04 1.69 1.35 2keeA14 LYS 43 HD3 -0.05 0.23 -0.13 -0.04 1.68 1.69 2keeA14 LYS 43 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 2keeA14 LYS 43 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2keeA14 ASN 44 H -0.01 0.02 0.16 -0.55 8.53 8.15 2keeA14 ASN 44 HA -0.01 0.23 0.48 -0.75 4.76 4.71 2keeA14 ASN 44 HB2 -0.01 -0.10 0.14 -0.04 2.88 2.87 2keeA14 ASN 44 HB3 -0.01 0.08 0.01 -0.04 2.79 2.83 2keeA14 ASN 44 HD21 -0.01 0.02 0.00 -0.04 7.03 6.99 2keeA14 ASN 44 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2keeA14 ASN 45 H 0.00 -0.07 0.00 -0.55 8.53 7.92 2keeA14 ASN 45 HA 0.00 0.21 0.59 -0.75 4.76 4.81 2keeA14 ASN 45 HB2 0.01 0.00 0.02 -0.04 2.88 2.88 2keeA14 ASN 45 HB3 0.02 -0.12 0.02 -0.04 2.79 2.66 2keeA14 ASN 45 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.84 2keeA14 ASN 45 HD22 0.02 0.04 -0.10 -0.04 7.74 7.66 2keeA14 ASN 46 H 0.01 -0.25 -0.50 -0.55 8.53 7.24 2keeA14 ASN 46 HA 0.01 0.52 0.34 -0.75 4.76 4.87 2keeA14 ASN 46 HB2 0.00 0.15 -0.22 -0.04 2.88 2.76 2keeA14 ASN 46 HB3 0.00 0.09 -0.03 -0.04 2.79 2.81 2keeA14 ASN 46 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 2keeA14 ASN 46 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.64 2keeA14 ARG 47 H 0.02 0.08 0.18 -0.55 8.46 8.19 2keeA14 ARG 47 HA 0.01 0.16 0.36 -0.75 4.34 4.12 2keeA14 ARG 47 HB2 0.02 0.00 0.16 -0.04 1.90 2.04 2keeA14 ARG 47 HB3 0.01 0.20 -0.10 -0.04 1.80 1.86 2keeA14 ARG 47 HG2 0.02 -0.14 -0.22 -0.04 1.67 1.29 2keeA14 ARG 47 HG3 0.03 0.00 -0.50 -0.04 1.67 1.17 2keeA14 ARG 47 HD2 0.02 0.07 -0.05 -0.04 3.22 3.22 2keeA14 ARG 47 HD3 0.01 0.05 -0.09 -0.04 3.22 3.15 2keeA14 GLN 48 H 0.02 0.21 0.18 -0.55 8.47 8.34 2keeA14 GLN 48 HA 0.04 0.15 1.11 -0.75 4.36 4.91 2keeA14 GLN 48 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2keeA14 GLN 48 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2keeA14 GLN 48 HG2 0.05 0.05 -0.12 -0.04 2.40 2.35 2keeA14 GLN 48 HG3 0.04 0.01 -0.03 -0.04 2.39 2.37 2keeA14 GLN 48 HE21 -0.08 -0.02 -0.09 -0.04 6.97 6.74 2keeA14 GLN 48 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.55 2keeA14 VAL 49 H 0.08 0.92 0.50 -0.55 8.24 9.20 2keeA14 VAL 49 HA 0.08 0.20 0.86 -0.75 4.13 4.52 2keeA14 VAL 49 HB 0.13 -0.08 0.12 -0.04 2.12 2.24 2keeA14 VAL 49 HG13 0.07 0.01 -0.22 -0.04 0.97 0.79 2keeA14 VAL 49 HG23 0.11 -0.02 -0.18 -0.04 0.95 0.81 2keeA14 CYS 50 H 0.15 0.20 0.28 -0.55 8.50 8.57 2keeA14 CYS 50 HA 0.18 0.24 1.35 -0.75 4.58 5.60 2keeA14 CYS 50 HB2 0.18 0.22 0.26 -0.04 2.97 3.59 2keeA14 CYS 50 HB3 0.39 0.07 0.08 -0.04 2.97 3.48 2keeA14 ILE 51 H 0.15 1.04 0.40 -0.55 8.25 9.29 2keeA14 ILE 51 HA 0.09 -0.11 0.87 -0.75 4.18 4.27 2keeA14 ILE 51 HB -0.02 0.05 -0.02 -0.04 1.89 1.86 2keeA14 ILE 51 HG12 0.15 -0.01 -0.26 -0.04 1.49 1.33 2keeA14 ILE 51 HG13 0.23 0.06 -0.19 -0.04 1.21 1.27 2keeA14 ILE 51 HG23 -0.21 0.01 -0.18 -0.04 0.93 0.51 2keeA14 ILE 51 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.97 2keeA14 ASP 52 H -0.17 0.00 0.20 -0.55 8.40 7.89 2keeA14 ASP 52 HA -1.53 0.25 0.60 -0.75 4.63 3.19 2keeA14 ASP 52 HB2 -0.34 0.08 0.10 -0.04 2.71 2.50 2keeA14 ASP 52 HB3 -0.20 -0.04 0.19 -0.04 2.70 2.61 2keeA14 PRO 53 HA -0.26 0.07 0.28 -0.51 4.44 4.02 2keeA14 PRO 53 HB2 -0.13 -0.00 0.09 -0.04 2.28 2.19 2keeA14 PRO 53 HB3 -0.16 0.08 0.07 -0.04 2.02 1.97 2keeA14 PRO 53 HG2 -0.17 0.01 0.00 -0.04 2.03 1.83 2keeA14 PRO 53 HG3 -0.13 0.20 0.12 -0.04 2.03 2.18 2keeA14 PRO 53 HD2 -0.62 0.05 0.22 -0.04 3.68 3.29 2keeA14 PRO 53 HD3 -0.68 0.28 0.30 -0.04 3.65 3.50 2keeA14 LYS 54 H -0.24 0.03 -0.52 -0.55 8.42 7.15 2keeA14 LYS 54 HA -0.12 0.28 0.88 -0.75 4.32 4.61 2keeA14 LYS 54 HB2 -0.10 -0.02 0.00 -0.04 1.87 1.71 2keeA14 LYS 54 HB3 -0.07 0.03 0.10 -0.04 1.79 1.81 2keeA14 LYS 54 HG2 -0.07 0.07 -0.08 -0.04 1.46 1.34 2keeA14 LYS 54 HG3 -0.11 -0.06 -0.13 -0.04 1.46 1.12 2keeA14 LYS 54 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 2keeA14 LYS 54 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 2keeA14 LYS 54 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2keeA14 LYS 54 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 2keeA14 LEU 55 H -0.25 0.24 -0.23 -0.55 8.37 7.59 2keeA14 LEU 55 HA -0.10 0.07 0.51 -0.75 4.35 4.08 2keeA14 LEU 55 HB2 -0.55 0.11 0.11 -0.04 1.64 1.27 2keeA14 LEU 55 HB3 -0.51 -0.17 0.02 -0.04 1.64 0.95 2keeA14 LEU 55 HG -0.17 0.02 0.14 -0.04 1.64 1.59 2keeA14 LEU 55 HD13 0.06 -0.02 0.02 -0.04 0.93 0.95 2keeA14 LEU 55 HD23 0.05 0.09 0.09 -0.04 0.89 1.08 2keeA14 LYS 56 H -0.01 0.19 0.21 -0.55 8.42 8.26 2keeA14 LYS 56 HA -0.03 0.19 0.39 -0.75 4.32 4.11 2keeA14 LYS 56 HB2 0.07 -0.03 0.15 -0.04 1.87 2.03 2keeA14 LYS 56 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 2keeA14 LYS 56 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2keeA14 LYS 56 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 2keeA14 LYS 56 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 2keeA14 LYS 56 HD3 -0.01 -0.00 0.13 -0.04 1.68 1.76 2keeA14 LYS 56 HE2 0.03 0.05 0.07 -0.04 2.99 3.09 2keeA14 LYS 56 HE3 0.06 -0.12 0.13 -0.04 2.99 3.02 2keeA14 TRP 57 H 0.18 0.11 -0.07 -0.55 7.97 7.65 2keeA14 TRP 57 HA 0.01 0.16 0.49 -0.75 4.62 4.53 2keeA14 TRP 57 HB2 -0.01 0.05 0.06 -0.04 3.23 3.30 2keeA14 TRP 57 HB3 -0.02 0.03 0.09 -0.04 3.23 3.29 2keeA14 TRP 57 HD1 -0.04 -0.01 0.05 -0.04 7.22 7.18 2keeA14 TRP 57 HE1 -0.05 0.28 0.01 -0.04 10.20 10.40 2keeA14 TRP 57 HE3 -0.07 0.02 -0.23 -0.04 7.59 7.28 2keeA14 TRP 57 HZ2 -0.06 -0.04 -0.25 -0.04 7.44 7.05 2keeA14 TRP 57 HZ3 -0.36 0.08 -0.12 -0.04 7.13 6.69 2keeA14 TRP 57 HH2 -0.14 0.04 -0.18 -0.04 7.19 6.87 2keeA14 ILE 58 H -0.71 0.02 -0.56 -0.55 8.25 6.46 2keeA14 ILE 58 HA -0.51 0.07 0.40 -0.75 4.18 3.38 2keeA14 ILE 58 HB -0.54 0.20 0.00 -0.04 1.89 1.51 2keeA14 ILE 58 HG12 -2.17 -0.13 -0.08 -0.04 1.49 -0.94 2keeA14 ILE 58 HG13 -0.77 0.15 -0.07 -0.04 1.21 0.49 2keeA14 ILE 58 HG23 -0.28 0.01 -0.18 -0.04 0.93 0.45 2keeA14 ILE 58 HD13 -1.08 0.00 -0.13 -0.04 0.88 -0.37 2keeA14 GLN 59 H -0.17 0.55 -0.14 -0.55 8.47 8.17 2keeA14 GLN 59 HA -0.07 0.05 0.37 -0.75 4.36 3.95 2keeA14 GLN 59 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 2keeA14 GLN 59 HB3 -0.04 -0.01 0.01 -0.04 2.02 1.94 2keeA14 GLN 59 HG2 -0.11 0.19 -0.09 -0.04 2.40 2.35 2keeA14 GLN 59 HG3 -0.06 -0.01 -0.03 -0.04 2.39 2.25 2keeA14 GLN 59 HE21 -0.11 0.09 0.14 -0.04 6.97 7.05 2keeA14 GLN 59 HE22 -0.08 -0.06 0.05 -0.04 7.69 7.56 2keeA14 GLU 60 H 0.02 0.46 -0.23 -0.55 8.60 8.30 2keeA14 GLU 60 HA 0.02 0.07 0.45 -0.75 4.29 4.08 2keeA14 GLU 60 HB2 0.12 0.02 0.12 -0.04 2.09 2.31 2keeA14 GLU 60 HB3 0.08 -0.00 -0.01 -0.04 1.99 2.02 2keeA14 GLU 60 HG2 0.04 0.04 0.04 -0.04 2.34 2.41 2keeA14 GLU 60 HG3 0.06 -0.04 0.00 -0.04 2.34 2.32 2keeA14 TYR 61 H 0.16 0.42 -0.32 -0.55 8.29 7.99 2keeA14 TYR 61 HA 0.06 0.05 0.49 -0.75 4.56 4.41 2keeA14 TYR 61 HB2 0.23 -0.01 0.09 -0.04 3.06 3.33 2keeA14 TYR 61 HB3 -0.03 0.04 0.21 -0.04 2.98 3.15 2keeA14 TYR 61 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 2keeA14 TYR 61 HE2 0.02 0.01 -0.06 -0.04 6.85 6.79 2keeA14 LEU 62 H -0.00 0.66 -0.15 -0.55 8.37 8.34 2keeA14 LEU 62 HA -0.21 -0.01 0.37 -0.75 4.35 3.74 2keeA14 LEU 62 HB2 -0.06 0.09 0.17 -0.04 1.64 1.80 2keeA14 LEU 62 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.52 2keeA14 LEU 62 HG -0.03 0.36 0.00 -0.04 1.64 1.93 2keeA14 LEU 62 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2keeA14 LEU 62 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.78 2keeA14 GLU 63 H -0.06 0.50 -0.03 -0.55 8.60 8.46 2keeA14 GLU 63 HA -0.06 0.06 0.38 -0.75 4.29 3.91 2keeA14 GLU 63 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 2keeA14 GLU 63 HB3 -0.04 -0.03 0.08 -0.04 1.99 1.97 2keeA14 GLU 63 HG2 -0.03 0.34 0.15 -0.04 2.34 2.76 2keeA14 GLU 63 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.25 2keeA14 LYS 64 H -0.10 0.21 -0.57 -0.55 8.42 7.41 2keeA14 LYS 64 HA -0.05 0.17 0.83 -0.75 4.32 4.52 2keeA14 LYS 64 HB2 -0.03 0.22 0.17 -0.04 1.87 2.18 2keeA14 LYS 64 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.66 2keeA14 LYS 64 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.36 2keeA14 LYS 64 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 2keeA14 LYS 64 HD2 -0.02 -0.08 -0.29 -0.04 1.69 1.25 2keeA14 LYS 64 HD3 0.00 0.23 0.09 -0.04 1.68 1.96 2keeA14 LYS 64 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 2keeA14 LYS 64 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2keeA14 ALA 65 H -0.30 0.59 0.06 -0.55 8.40 8.20 2keeA14 ALA 65 HA -0.14 0.17 0.73 -0.75 4.34 4.35 2keeA14 ALA 65 HB3 -0.56 -0.02 0.09 -0.04 1.41 0.89 2keeA14 LEU 66 H -0.25 0.41 0.21 -0.55 8.37 8.19 2keeA14 LEU 66 HA -0.09 0.12 0.47 -0.75 4.35 4.10 2keeA14 LEU 66 HB2 -0.10 0.17 0.17 -0.04 1.64 1.83 2keeA14 LEU 66 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.57 2keeA14 LEU 66 HG -0.04 0.02 0.04 -0.04 1.64 1.61 2keeA14 LEU 66 HD13 -0.17 -0.03 -0.01 -0.04 0.93 0.68 2keeA14 LEU 66 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2keeA14 ASN 67 H -0.09 0.18 -0.42 -0.55 8.53 7.65 2keeA14 ASN 67 HA -0.04 0.10 0.59 -0.75 4.76 4.65 2keeA14 ASN 67 HB2 -0.05 0.36 -0.02 -0.04 2.88 3.13 2keeA14 ASN 67 HB3 -0.03 -0.06 0.12 -0.04 2.79 2.77 2keeA14 ASN 67 HD21 -0.03 0.01 0.05 -0.04 7.03 7.02 2keeA14 ASN 67 HD22 -0.03 -0.07 0.00 -0.04 7.74 7.60 2keeA14 LYS 68 H -0.06 0.26 -0.92 -0.55 8.42 7.14 2keeA14 LYS 68 HA -0.03 0.19 0.72 -0.75 4.32 4.44 2keeA14 LYS 68 HB2 -0.04 0.18 0.00 -0.04 1.87 1.97 2keeA14 LYS 68 HB3 -0.05 0.12 0.15 -0.04 1.79 1.97 2keeA14 LYS 68 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 2keeA14 LYS 68 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.42 2keeA14 LYS 68 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2keeA14 LYS 68 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.59 2keeA14 LYS 68 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.91 2keeA14 LYS 68 HE3 -0.03 0.33 0.09 -0.04 2.99 3.34