============================================================================= 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 -14.799 -4.811 1.124 -99.200 -91.000 PHE 13 1.000 -0.962 -12.096 4.037 -99.200 -91.000 PHE 14 1.000 -2.946 -3.297 2.572 -99.200 -91.000 HIS 17 0.900 7.405 -2.885 10.669 -99.200 -91.000 HIS 25 0.900 6.970 4.183 -9.902 -99.200 -91.000 TRP 57 1.040 5.922 6.073 3.346 -99.200 -91.000 TRP6 57 1.020 5.486 5.677 1.026 -99.200 -91.000 TYR 61 0.840 0.617 8.588 -2.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2sdfA6 LYS 1 HA -0.00 -0.00 0.15 -0.75 4.32 3.71 2sdfA6 LYS 1 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.85 2sdfA6 LYS 1 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.82 2sdfA6 LYS 1 HG2 -0.01 -0.03 -0.14 -0.04 1.46 1.25 2sdfA6 LYS 1 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 2sdfA6 LYS 1 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2sdfA6 LYS 1 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 2sdfA6 LYS 1 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2sdfA6 LYS 1 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2sdfA6 PRO 2 HA -0.01 0.03 0.52 -0.51 4.44 4.48 2sdfA6 PRO 2 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 2sdfA6 PRO 2 HB3 -0.00 0.02 0.05 -0.04 2.02 2.05 2sdfA6 PRO 2 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 2sdfA6 PRO 2 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2sdfA6 PRO 2 HD2 -0.00 0.05 0.13 -0.04 3.68 3.82 2sdfA6 PRO 2 HD3 -0.00 0.20 0.15 -0.04 3.65 3.95 2sdfA6 VAL 3 H -0.02 0.10 0.11 -0.55 8.24 7.89 2sdfA6 VAL 3 HA -0.02 0.18 0.79 -0.75 4.13 4.32 2sdfA6 VAL 3 HB -0.02 -0.07 0.07 -0.04 2.12 2.06 2sdfA6 VAL 3 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 2sdfA6 VAL 3 HG23 -0.01 0.04 -0.40 -0.04 0.95 0.53 2sdfA6 SER 4 H -0.03 0.16 0.04 -0.55 8.46 8.09 2sdfA6 SER 4 HA -0.07 0.08 0.47 -0.75 4.49 4.21 2sdfA6 SER 4 HB2 -0.05 0.21 -0.09 -0.04 3.95 3.98 2sdfA6 SER 4 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.87 2sdfA6 LEU 5 H -0.08 0.28 0.02 -0.55 8.37 8.04 2sdfA6 LEU 5 HA -0.06 0.05 0.68 -0.75 4.35 4.27 2sdfA6 LEU 5 HB2 -0.03 0.04 -0.14 -0.04 1.64 1.46 2sdfA6 LEU 5 HB3 -0.03 0.02 0.14 -0.04 1.64 1.73 2sdfA6 LEU 5 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 2sdfA6 LEU 5 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 2sdfA6 LEU 5 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2sdfA6 SER 6 H -0.10 0.07 0.08 -0.55 8.46 7.97 2sdfA6 SER 6 HA -0.10 -0.02 0.35 -0.75 4.49 3.98 2sdfA6 SER 6 HB2 -0.02 -0.06 -0.13 -0.04 3.95 3.70 2sdfA6 SER 6 HB3 -0.02 0.30 0.14 -0.04 3.93 4.32 2sdfA6 TYR 7 H 0.07 0.08 0.19 -0.55 8.29 8.08 2sdfA6 TYR 7 HA -0.01 0.26 0.87 -0.75 4.56 4.93 2sdfA6 TYR 7 HB2 -0.02 -0.00 0.10 -0.04 3.06 3.10 2sdfA6 TYR 7 HB3 -0.01 -0.17 0.12 -0.04 2.98 2.87 2sdfA6 TYR 7 HD2 -0.01 -0.02 0.05 -0.04 7.15 7.12 2sdfA6 TYR 7 HE2 -0.01 0.07 0.04 -0.04 6.85 6.91 2sdfA6 ARG 8 H 0.28 0.10 0.09 -0.55 8.46 8.38 2sdfA6 ARG 8 HA 0.06 0.21 0.67 -0.75 4.34 4.53 2sdfA6 ARG 8 HB2 0.08 -0.02 -0.09 -0.04 1.90 1.83 2sdfA6 ARG 8 HB3 0.05 -0.03 0.14 -0.04 1.80 1.91 2sdfA6 ARG 8 HG2 0.04 0.21 -0.13 -0.04 1.67 1.74 2sdfA6 ARG 8 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 2sdfA6 ARG 8 HD2 0.03 -0.02 0.09 -0.04 3.22 3.27 2sdfA6 ARG 8 HD3 0.03 0.05 0.10 -0.04 3.22 3.35 2sdfA6 CYS 9 H 0.06 -0.04 0.04 -0.55 8.50 8.02 2sdfA6 CYS 9 HA 0.00 0.04 0.34 -0.75 4.58 4.21 2sdfA6 CYS 9 HB2 -0.03 0.14 -0.01 -0.04 2.97 3.04 2sdfA6 CYS 9 HB3 -0.03 -0.04 0.12 -0.04 2.97 2.98 2sdfA6 PRO 10 HA 0.00 0.18 0.49 -0.51 4.44 4.59 2sdfA6 PRO 10 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 2sdfA6 PRO 10 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2sdfA6 PRO 10 HG2 -0.01 0.00 0.06 -0.04 2.03 2.05 2sdfA6 PRO 10 HG3 0.00 0.06 0.07 -0.04 2.03 2.11 2sdfA6 PRO 10 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 2sdfA6 PRO 10 HD3 -0.00 0.13 0.21 -0.04 3.65 3.95 2sdfA6 CYS 11 H 0.00 0.05 -0.07 -0.55 8.50 7.93 2sdfA6 CYS 11 HA -0.07 0.06 0.52 -0.75 4.58 4.33 2sdfA6 CYS 11 HB2 0.12 -0.02 -0.01 -0.04 2.97 3.02 2sdfA6 CYS 11 HB3 -0.17 0.00 -0.17 -0.04 2.97 2.59 2sdfA6 ARG 12 H -0.08 0.00 0.15 -0.55 8.46 7.98 2sdfA6 ARG 12 HA -0.17 0.22 0.82 -0.75 4.34 4.45 2sdfA6 ARG 12 HB2 -0.34 -0.06 0.09 -0.04 1.90 1.56 2sdfA6 ARG 12 HB3 -0.90 -0.01 -0.02 -0.04 1.80 0.82 2sdfA6 ARG 12 HG2 -0.10 0.12 -0.70 -0.04 1.67 0.96 2sdfA6 ARG 12 HG3 -0.08 0.01 -0.11 -0.04 1.67 1.45 2sdfA6 ARG 12 HD2 -0.15 -0.04 -0.04 -0.04 3.22 2.94 2sdfA6 ARG 12 HD3 -0.19 -0.04 0.00 -0.04 3.22 2.96 2sdfA6 PHE 13 H -0.02 0.05 0.20 -0.55 8.34 8.01 2sdfA6 PHE 13 HA 0.17 0.21 0.96 -0.75 4.62 5.20 2sdfA6 PHE 13 HB2 0.02 -0.02 0.10 -0.04 3.15 3.20 2sdfA6 PHE 13 HB3 0.07 0.04 0.01 -0.04 3.06 3.14 2sdfA6 PHE 13 HD2 0.04 -0.00 0.02 -0.04 7.28 7.29 2sdfA6 PHE 13 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 2sdfA6 PHE 13 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 2sdfA6 PHE 14 H 0.43 0.21 0.13 -0.55 8.34 8.56 2sdfA6 PHE 14 HA 0.08 0.29 0.93 -0.75 4.62 5.17 2sdfA6 PHE 14 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 2sdfA6 PHE 14 HB3 0.04 -0.08 -0.20 -0.04 3.06 2.78 2sdfA6 PHE 14 HD2 -0.00 -0.07 -0.74 -0.04 7.28 6.43 2sdfA6 PHE 14 HE2 -0.04 0.10 -0.21 -0.04 7.38 7.19 2sdfA6 PHE 14 HZ -0.05 -0.03 -0.10 -0.04 7.32 7.10 2sdfA6 GLU 15 H 0.08 0.69 0.16 -0.55 8.60 8.98 2sdfA6 GLU 15 HA 0.17 0.17 0.77 -0.75 4.29 4.64 2sdfA6 GLU 15 HB2 0.10 0.02 0.09 -0.04 2.09 2.26 2sdfA6 GLU 15 HB3 0.12 -0.05 0.06 -0.04 1.99 2.08 2sdfA6 GLU 15 HG2 0.07 0.01 -0.13 -0.04 2.34 2.25 2sdfA6 GLU 15 HG3 0.05 0.03 -0.07 -0.04 2.34 2.31 2sdfA6 SER 16 H 0.17 0.43 -0.10 -0.55 8.46 8.42 2sdfA6 SER 16 HA 0.12 -0.04 0.41 -0.75 4.49 4.23 2sdfA6 SER 16 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 2sdfA6 SER 16 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 2sdfA6 HIS 17 H 0.22 0.05 -0.29 -0.55 8.41 7.84 2sdfA6 HIS 17 HA 0.08 0.08 0.34 -0.75 4.63 4.38 2sdfA6 HIS 17 HB2 0.06 -0.05 0.00 -0.04 3.26 3.23 2sdfA6 HIS 17 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2sdfA6 HIS 17 HD2 0.05 -0.02 0.03 -0.04 6.97 6.98 2sdfA6 HIS 17 HE1 0.03 0.02 -0.00 -0.04 7.75 7.76 2sdfA6 VAL 18 H 0.20 0.29 -0.66 -0.55 8.24 7.53 2sdfA6 VAL 18 HA 0.12 -0.03 0.30 -0.75 4.13 3.77 2sdfA6 VAL 18 HB 0.31 0.05 -0.01 -0.04 2.12 2.42 2sdfA6 VAL 18 HG13 0.19 -0.04 -0.15 -0.04 0.97 0.92 2sdfA6 VAL 18 HG23 0.13 -0.06 -0.02 -0.04 0.95 0.96 2sdfA6 ALA 19 H -0.03 0.15 0.14 -0.55 8.40 8.12 2sdfA6 ALA 19 HA -0.27 0.10 0.72 -0.75 4.34 4.14 2sdfA6 ALA 19 HB3 -0.11 0.03 0.06 -0.04 1.41 1.35 2sdfA6 ARG 20 H -2.53 0.16 0.12 -0.55 8.46 5.65 2sdfA6 ARG 20 HA -1.57 0.07 0.28 -0.75 4.34 2.37 2sdfA6 ARG 20 HB2 -1.12 -0.05 0.10 -0.04 1.90 0.78 2sdfA6 ARG 20 HB3 -0.52 0.01 0.03 -0.04 1.80 1.28 2sdfA6 ARG 20 HG2 -0.17 0.03 -0.03 -0.04 1.67 1.47 2sdfA6 ARG 20 HG3 -0.37 0.11 -0.01 -0.04 1.67 1.36 2sdfA6 ARG 20 HD2 -0.86 -0.07 -0.01 -0.04 3.22 2.24 2sdfA6 ARG 20 HD3 0.15 -0.01 -0.03 -0.04 3.22 3.29 2sdfA6 ALA 21 H -0.42 -0.08 -0.60 -0.55 8.40 6.75 2sdfA6 ALA 21 HA -0.18 0.14 0.44 -0.75 4.34 3.99 2sdfA6 ALA 21 HB3 -0.13 -0.02 0.08 -0.04 1.41 1.31 2sdfA6 ASN 22 H -0.17 0.06 0.08 -0.55 8.53 7.96 2sdfA6 ASN 22 HA -0.08 0.12 0.51 -0.75 4.76 4.56 2sdfA6 ASN 22 HB2 -0.04 -0.20 0.17 -0.04 2.88 2.77 2sdfA6 ASN 22 HB3 -0.05 0.07 0.15 -0.04 2.79 2.91 2sdfA6 ASN 22 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.84 2sdfA6 ASN 22 HD22 0.01 -0.17 0.06 -0.04 7.74 7.60 2sdfA6 VAL 23 H -0.26 0.30 -0.54 -0.55 8.24 7.19 2sdfA6 VAL 23 HA -0.06 -0.14 0.46 -0.75 4.13 3.63 2sdfA6 VAL 23 HB -0.41 0.18 -0.04 -0.04 2.12 1.81 2sdfA6 VAL 23 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 2sdfA6 VAL 23 HG23 -0.34 -0.08 -0.41 -0.04 0.95 0.08 2sdfA6 LYS 24 H -0.01 0.46 0.43 -0.55 8.42 8.74 2sdfA6 LYS 24 HA -0.02 0.15 0.69 -0.75 4.32 4.39 2sdfA6 LYS 24 HB2 0.00 -0.09 -0.17 -0.04 1.87 1.57 2sdfA6 LYS 24 HB3 0.04 0.05 0.09 -0.04 1.79 1.92 2sdfA6 LYS 24 HG2 0.05 -0.00 -0.19 -0.04 1.46 1.27 2sdfA6 LYS 24 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2sdfA6 LYS 24 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 2sdfA6 LYS 24 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2sdfA6 LYS 24 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2sdfA6 LYS 24 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2sdfA6 HIS 25 H 0.07 0.30 0.27 -0.55 8.41 8.49 2sdfA6 HIS 25 HA -0.02 0.13 0.60 -0.75 4.63 4.58 2sdfA6 HIS 25 HB2 -0.01 0.04 -0.29 -0.04 3.26 2.95 2sdfA6 HIS 25 HB3 -0.00 -0.03 -0.10 -0.04 3.20 3.02 2sdfA6 HIS 25 HD2 -0.02 0.07 0.09 -0.04 6.97 7.07 2sdfA6 HIS 25 HE1 0.00 -0.00 0.06 -0.04 7.75 7.76 2sdfA6 LEU 26 H -0.65 0.18 0.15 -0.55 8.37 7.50 2sdfA6 LEU 26 HA 0.03 0.12 0.91 -0.75 4.35 4.66 2sdfA6 LEU 26 HB2 -0.25 -0.00 0.09 -0.04 1.64 1.44 2sdfA6 LEU 26 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 2sdfA6 LEU 26 HG 0.01 -0.06 -0.13 -0.04 1.64 1.43 2sdfA6 LEU 26 HD13 -0.42 0.00 -0.05 -0.04 0.93 0.42 2sdfA6 LEU 26 HD23 0.14 0.02 0.04 -0.04 0.89 1.05 2sdfA6 LYS 27 H 0.06 0.54 0.26 -0.55 8.42 8.72 2sdfA6 LYS 27 HA 0.09 0.11 0.63 -0.75 4.32 4.40 2sdfA6 LYS 27 HB2 0.11 0.07 -0.32 -0.04 1.87 1.69 2sdfA6 LYS 27 HB3 0.06 -0.07 -0.21 -0.04 1.79 1.53 2sdfA6 LYS 27 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 2sdfA6 LYS 27 HG3 0.06 -0.02 0.11 -0.04 1.46 1.58 2sdfA6 LYS 27 HD2 0.04 0.01 -0.09 -0.04 1.69 1.62 2sdfA6 LYS 27 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 2sdfA6 LYS 27 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2sdfA6 LYS 27 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2sdfA6 ILE 28 H 0.06 0.23 0.16 -0.55 8.25 8.15 2sdfA6 ILE 28 HA 0.04 0.12 1.05 -0.75 4.18 4.64 2sdfA6 ILE 28 HB 0.05 0.00 -0.01 -0.04 1.89 1.89 2sdfA6 ILE 28 HG12 0.09 0.03 -0.16 -0.04 1.49 1.41 2sdfA6 ILE 28 HG13 0.09 -0.13 -0.39 -0.04 1.21 0.73 2sdfA6 ILE 28 HG23 0.03 0.04 -0.23 -0.04 0.93 0.73 2sdfA6 ILE 28 HD13 0.09 0.02 -0.09 -0.04 0.88 0.87 2sdfA6 LEU 29 H 0.02 0.47 0.21 -0.55 8.37 8.53 2sdfA6 LEU 29 HA 0.02 0.16 0.95 -0.75 4.35 4.73 2sdfA6 LEU 29 HB2 0.01 0.03 0.16 -0.04 1.64 1.79 2sdfA6 LEU 29 HB3 0.01 0.01 -0.05 -0.04 1.64 1.58 2sdfA6 LEU 29 HG 0.01 -0.02 -0.29 -0.04 1.64 1.31 2sdfA6 LEU 29 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2sdfA6 LEU 29 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 2sdfA6 ASN 30 H 0.01 0.19 0.07 -0.55 8.53 8.25 2sdfA6 ASN 30 HA 0.01 0.12 0.57 -0.75 4.76 4.71 2sdfA6 ASN 30 HB2 0.01 -0.02 0.07 -0.04 2.88 2.91 2sdfA6 ASN 30 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 2sdfA6 ASN 30 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 2sdfA6 ASN 30 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2sdfA6 THR 31 H 0.01 0.37 0.19 -0.55 8.28 8.31 2sdfA6 THR 31 HA 0.01 0.12 0.67 -0.75 4.39 4.43 2sdfA6 THR 31 HB 0.01 -0.01 -0.01 -0.04 4.32 4.26 2sdfA6 THR 31 HG23 0.01 -0.03 0.05 -0.04 1.22 1.21 2sdfA6 PRO 32 HA 0.02 0.17 0.54 -0.51 4.44 4.66 2sdfA6 PRO 32 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 2sdfA6 PRO 32 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2sdfA6 PRO 32 HG2 0.02 0.00 0.13 -0.04 2.03 2.15 2sdfA6 PRO 32 HG3 0.01 0.07 0.10 -0.04 2.03 2.18 2sdfA6 PRO 32 HD2 0.02 0.03 0.24 -0.04 3.68 3.92 2sdfA6 PRO 32 HD3 0.01 0.22 0.28 -0.04 3.65 4.13 2sdfA6 ASN 33 H 0.03 0.12 0.08 -0.55 8.53 8.21 2sdfA6 ASN 33 HA 0.06 0.08 0.35 -0.75 4.76 4.49 2sdfA6 ASN 33 HB2 0.05 -0.00 0.01 -0.04 2.88 2.90 2sdfA6 ASN 33 HB3 0.09 -0.06 -0.06 -0.04 2.79 2.71 2sdfA6 ASN 33 HD21 0.03 -0.07 0.09 -0.04 7.03 7.03 2sdfA6 ASN 33 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 2sdfA6 CYS 34 H 0.03 0.03 -0.66 -0.55 8.50 7.35 2sdfA6 CYS 34 HA 0.03 0.17 0.81 -0.75 4.58 4.84 2sdfA6 CYS 34 HB2 -0.03 -0.02 -0.03 -0.04 2.97 2.85 2sdfA6 CYS 34 HB3 -0.12 -0.06 0.07 -0.04 2.97 2.82 2sdfA6 ALA 35 H -0.09 0.00 0.06 -0.55 8.40 7.83 2sdfA6 ALA 35 HA -0.01 0.21 0.47 -0.75 4.34 4.26 2sdfA6 ALA 35 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2sdfA6 LEU 36 H -0.02 0.14 0.11 -0.55 8.37 8.05 2sdfA6 LEU 36 HA 0.00 0.19 0.68 -0.75 4.35 4.46 2sdfA6 LEU 36 HB2 -0.01 0.00 0.20 -0.04 1.64 1.79 2sdfA6 LEU 36 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2sdfA6 LEU 36 HG -0.00 0.03 0.00 -0.04 1.64 1.63 2sdfA6 LEU 36 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 2sdfA6 LEU 36 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 2sdfA6 GLN 37 H 0.00 0.39 0.27 -0.55 8.47 8.58 2sdfA6 GLN 37 HA 0.05 0.06 0.59 -0.75 4.36 4.31 2sdfA6 GLN 37 HB2 0.01 0.04 0.22 -0.04 2.15 2.38 2sdfA6 GLN 37 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 2sdfA6 GLN 37 HG2 0.02 -0.10 0.03 -0.04 2.40 2.31 2sdfA6 GLN 37 HG3 0.03 0.02 -0.05 -0.04 2.39 2.36 2sdfA6 GLN 37 HE21 -0.01 -0.10 0.10 -0.04 6.97 6.93 2sdfA6 GLN 37 HE22 -0.02 0.16 -0.04 -0.04 7.69 7.75 2sdfA6 ILE 38 H 0.08 0.17 0.21 -0.55 8.25 8.16 2sdfA6 ILE 38 HA 0.05 0.07 0.73 -0.75 4.18 4.28 2sdfA6 ILE 38 HB 0.08 -0.01 0.15 -0.04 1.89 2.06 2sdfA6 ILE 38 HG12 0.05 0.03 -0.02 -0.04 1.49 1.51 2sdfA6 ILE 38 HG13 0.03 0.07 0.08 -0.04 1.21 1.34 2sdfA6 ILE 38 HG23 0.12 0.05 -0.05 -0.04 0.93 1.01 2sdfA6 ILE 38 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.82 2sdfA6 VAL 39 H 0.03 0.46 0.50 -0.55 8.24 8.68 2sdfA6 VAL 39 HA -0.07 0.04 0.91 -0.75 4.13 4.26 2sdfA6 VAL 39 HB -0.02 -0.04 0.05 -0.04 2.12 2.08 2sdfA6 VAL 39 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 2sdfA6 VAL 39 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 2sdfA6 ALA 40 H -0.00 0.27 0.29 -0.55 8.40 8.41 2sdfA6 ALA 40 HA 0.06 0.12 0.72 -0.75 4.34 4.49 2sdfA6 ALA 40 HB3 0.10 -0.00 -0.04 -0.04 1.41 1.43 2sdfA6 ARG 41 H 0.06 0.37 0.24 -0.55 8.46 8.57 2sdfA6 ARG 41 HA 0.03 0.23 0.89 -0.75 4.34 4.74 2sdfA6 ARG 41 HB2 0.04 0.03 -0.18 -0.04 1.90 1.75 2sdfA6 ARG 41 HB3 0.05 -0.06 0.13 -0.04 1.80 1.88 2sdfA6 ARG 41 HG2 0.02 0.00 -0.14 -0.04 1.67 1.51 2sdfA6 ARG 41 HG3 0.02 0.14 -0.22 -0.04 1.67 1.57 2sdfA6 ARG 41 HD2 0.01 -0.15 -0.50 -0.04 3.22 2.54 2sdfA6 ARG 41 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.05 2sdfA6 LEU 42 H 0.02 0.69 0.28 -0.55 8.37 8.81 2sdfA6 LEU 42 HA 0.00 0.01 0.66 -0.75 4.35 4.27 2sdfA6 LEU 42 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 2sdfA6 LEU 42 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 2sdfA6 LEU 42 HG 0.03 0.13 -0.00 -0.04 1.64 1.76 2sdfA6 LEU 42 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 2sdfA6 LEU 42 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 2sdfA6 LYS 43 H -0.03 0.77 0.39 -0.55 8.42 9.00 2sdfA6 LYS 43 HA -0.01 0.17 0.70 -0.75 4.32 4.42 2sdfA6 LYS 43 HB2 -0.03 0.11 -0.03 -0.04 1.87 1.88 2sdfA6 LYS 43 HB3 -0.04 -0.13 0.26 -0.04 1.79 1.85 2sdfA6 LYS 43 HG2 -0.03 0.02 -0.02 -0.04 1.46 1.40 2sdfA6 LYS 43 HG3 -0.02 -0.03 -0.12 -0.04 1.46 1.26 2sdfA6 LYS 43 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 2sdfA6 LYS 43 HD3 -0.02 0.04 0.01 -0.04 1.68 1.68 2sdfA6 LYS 43 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2sdfA6 LYS 43 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2sdfA6 ASN 44 H -0.03 0.20 0.21 -0.55 8.53 8.37 2sdfA6 ASN 44 HA -0.02 0.12 0.36 -0.75 4.76 4.47 2sdfA6 ASN 44 HB2 -0.02 -0.02 0.18 -0.04 2.88 2.97 2sdfA6 ASN 44 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.69 2sdfA6 ASN 44 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.03 2sdfA6 ASN 44 HD22 -0.01 0.02 0.04 -0.04 7.74 7.74 2sdfA6 ASN 45 H -0.01 -0.14 -0.73 -0.55 8.53 7.10 2sdfA6 ASN 45 HA -0.01 0.23 0.72 -0.75 4.76 4.94 2sdfA6 ASN 45 HB2 0.00 -0.09 -0.15 -0.04 2.88 2.60 2sdfA6 ASN 45 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.76 2sdfA6 ASN 45 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.84 2sdfA6 ASN 45 HD22 -0.01 0.09 -0.09 -0.04 7.74 7.69 2sdfA6 ASN 46 H -0.01 -0.06 -0.52 -0.55 8.53 7.40 2sdfA6 ASN 46 HA -0.00 0.18 0.44 -0.75 4.76 4.63 2sdfA6 ASN 46 HB2 -0.00 -0.07 0.17 -0.04 2.88 2.93 2sdfA6 ASN 46 HB3 -0.01 0.08 0.02 -0.04 2.79 2.84 2sdfA6 ASN 46 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.97 2sdfA6 ASN 46 HD22 -0.00 -0.08 0.21 -0.04 7.74 7.82 2sdfA6 ARG 47 H 0.00 0.12 -0.05 -0.55 8.46 7.98 2sdfA6 ARG 47 HA 0.00 0.15 0.71 -0.75 4.34 4.45 2sdfA6 ARG 47 HB2 -0.00 0.24 -0.23 -0.04 1.90 1.87 2sdfA6 ARG 47 HB3 0.00 -0.15 -0.17 -0.04 1.80 1.45 2sdfA6 ARG 47 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 2sdfA6 ARG 47 HG3 0.00 0.16 -0.06 -0.04 1.67 1.74 2sdfA6 ARG 47 HD2 0.00 -0.12 0.22 -0.04 3.22 3.28 2sdfA6 ARG 47 HD3 -0.00 0.09 0.10 -0.04 3.22 3.37 2sdfA6 GLN 48 H 0.01 0.17 0.17 -0.55 8.47 8.28 2sdfA6 GLN 48 HA 0.01 0.20 0.99 -0.75 4.36 4.81 2sdfA6 GLN 48 HB2 0.01 -0.02 0.12 -0.04 2.15 2.23 2sdfA6 GLN 48 HB3 0.00 -0.03 0.15 -0.04 2.02 2.10 2sdfA6 GLN 48 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 2sdfA6 GLN 48 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2sdfA6 GLN 48 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 2sdfA6 GLN 48 HE22 0.00 0.00 -0.07 -0.04 7.69 7.58 2sdfA6 VAL 49 H 0.01 0.62 0.23 -0.55 8.24 8.54 2sdfA6 VAL 49 HA -0.03 0.17 0.74 -0.75 4.13 4.25 2sdfA6 VAL 49 HB 0.01 -0.02 -0.02 -0.04 2.12 2.04 2sdfA6 VAL 49 HG13 0.02 0.01 -0.35 -0.04 0.97 0.60 2sdfA6 VAL 49 HG23 0.04 -0.02 -0.20 -0.04 0.95 0.73 2sdfA6 CYS 50 H -0.18 0.25 0.22 -0.55 8.50 8.25 2sdfA6 CYS 50 HA -0.23 0.15 0.84 -0.75 4.58 4.58 2sdfA6 CYS 50 HB2 -1.32 0.03 0.12 -0.04 2.97 1.75 2sdfA6 CYS 50 HB3 -1.36 0.15 0.00 -0.04 2.97 1.72 2sdfA6 ILE 51 H -0.04 0.38 0.13 -0.55 8.25 8.17 2sdfA6 ILE 51 HA 0.12 0.05 0.57 -0.75 4.18 4.16 2sdfA6 ILE 51 HB 0.03 0.07 -0.09 -0.04 1.89 1.86 2sdfA6 ILE 51 HG12 0.20 -0.04 -0.21 -0.04 1.49 1.41 2sdfA6 ILE 51 HG13 0.09 0.08 -0.20 -0.04 1.21 1.14 2sdfA6 ILE 51 HG23 0.05 0.04 -0.05 -0.04 0.93 0.93 2sdfA6 ILE 51 HD13 0.37 -0.01 -0.12 -0.04 0.88 1.08 2sdfA6 ASP 52 H 0.14 0.10 0.00 -0.55 8.40 8.10 2sdfA6 ASP 52 HA 0.20 0.21 0.51 -0.75 4.63 4.79 2sdfA6 ASP 52 HB2 0.11 -0.05 0.06 -0.04 2.71 2.78 2sdfA6 ASP 52 HB3 -0.01 -0.09 -0.05 -0.04 2.70 2.51 2sdfA6 PRO 53 HA -0.11 0.14 0.41 -0.51 4.44 4.37 2sdfA6 PRO 53 HB2 -0.09 0.06 -0.01 -0.04 2.28 2.20 2sdfA6 PRO 53 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 2sdfA6 PRO 53 HG2 -0.12 0.04 0.04 -0.04 2.03 1.95 2sdfA6 PRO 53 HG3 -0.12 0.08 0.08 -0.04 2.03 2.02 2sdfA6 PRO 53 HD2 -0.14 0.04 0.20 -0.04 3.68 3.74 2sdfA6 PRO 53 HD3 -0.09 0.25 0.23 -0.04 3.65 4.00 2sdfA6 LYS 54 H -0.09 0.08 -0.22 -0.55 8.42 7.64 2sdfA6 LYS 54 HA -0.08 0.23 0.62 -0.75 4.32 4.33 2sdfA6 LYS 54 HB2 -0.07 -0.05 0.04 -0.04 1.87 1.74 2sdfA6 LYS 54 HB3 -0.05 0.02 0.11 -0.04 1.79 1.82 2sdfA6 LYS 54 HG2 -0.06 0.05 0.02 -0.04 1.46 1.43 2sdfA6 LYS 54 HG3 -0.07 -0.02 -0.11 -0.04 1.46 1.22 2sdfA6 LYS 54 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 2sdfA6 LYS 54 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.54 2sdfA6 LYS 54 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.89 2sdfA6 LYS 54 HE3 -0.04 0.02 0.00 -0.04 2.99 2.94 2sdfA6 LEU 55 H -0.15 0.19 -0.69 -0.55 8.37 7.17 2sdfA6 LEU 55 HA -0.06 0.12 0.41 -0.75 4.35 4.06 2sdfA6 LEU 55 HB2 -0.38 0.28 0.08 -0.04 1.64 1.58 2sdfA6 LEU 55 HB3 -0.55 -0.33 0.07 -0.04 1.64 0.78 2sdfA6 LEU 55 HG -0.02 -0.10 0.08 -0.04 1.64 1.55 2sdfA6 LEU 55 HD13 0.10 0.01 0.03 -0.04 0.93 1.03 2sdfA6 LEU 55 HD23 0.12 0.04 0.18 -0.04 0.89 1.19 2sdfA6 LYS 56 H 0.03 0.20 0.21 -0.55 8.42 8.31 2sdfA6 LYS 56 HA 0.00 0.23 0.53 -0.75 4.32 4.33 2sdfA6 LYS 56 HB2 0.15 -0.05 0.16 -0.04 1.87 2.09 2sdfA6 LYS 56 HB3 0.08 0.05 0.05 -0.04 1.79 1.94 2sdfA6 LYS 56 HG2 0.02 0.08 0.04 -0.04 1.46 1.56 2sdfA6 LYS 56 HG3 0.04 -0.01 0.11 -0.04 1.46 1.57 2sdfA6 LYS 56 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 2sdfA6 LYS 56 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 2sdfA6 LYS 56 HE2 0.01 0.02 0.02 -0.04 2.99 3.01 2sdfA6 LYS 56 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 2sdfA6 TRP 57 H 0.18 0.08 0.05 -0.55 7.97 7.73 2sdfA6 TRP 57 HA 0.03 0.25 0.72 -0.75 4.62 4.86 2sdfA6 TRP 57 HB2 0.02 0.09 0.10 -0.04 3.23 3.39 2sdfA6 TRP 57 HB3 0.01 0.04 0.12 -0.04 3.23 3.36 2sdfA6 TRP 57 HD1 0.02 0.08 0.18 -0.04 7.22 7.45 2sdfA6 TRP 57 HE1 0.03 0.35 -0.20 -0.04 10.20 10.34 2sdfA6 TRP 57 HE3 -0.00 0.04 -0.19 -0.04 7.59 7.40 2sdfA6 TRP 57 HZ2 0.02 0.02 -0.23 -0.04 7.44 7.20 2sdfA6 TRP 57 HZ3 -0.16 0.08 -0.09 -0.04 7.13 6.91 2sdfA6 TRP 57 HH2 -0.05 0.06 -0.14 -0.04 7.19 7.01 2sdfA6 ILE 58 H -0.87 0.01 -0.26 -0.55 8.25 6.58 2sdfA6 ILE 58 HA -0.34 0.13 0.56 -0.75 4.18 3.77 2sdfA6 ILE 58 HB -0.67 0.00 0.01 -0.04 1.89 1.19 2sdfA6 ILE 58 HG12 -2.21 0.00 -0.10 -0.04 1.49 -0.86 2sdfA6 ILE 58 HG13 -2.78 -0.08 -0.06 -0.04 1.21 -1.75 2sdfA6 ILE 58 HG23 -0.20 0.05 -0.07 -0.04 0.93 0.67 2sdfA6 ILE 58 HD13 -0.40 0.04 -0.11 -0.04 0.88 0.37 2sdfA6 GLN 59 H -0.16 0.19 -0.58 -0.55 8.47 7.37 2sdfA6 GLN 59 HA -0.12 0.14 0.41 -0.75 4.36 4.04 2sdfA6 GLN 59 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.03 2sdfA6 GLN 59 HB3 -0.08 0.17 0.04 -0.04 2.02 2.11 2sdfA6 GLN 59 HG2 -0.03 -0.02 0.24 -0.04 2.40 2.54 2sdfA6 GLN 59 HG3 -0.01 -0.13 -0.04 -0.04 2.39 2.17 2sdfA6 GLN 59 HE21 0.01 -0.07 0.09 -0.04 6.97 6.96 2sdfA6 GLN 59 HE22 0.00 -0.04 0.01 -0.04 7.69 7.62 2sdfA6 GLU 60 H 0.01 0.14 -0.52 -0.55 8.60 7.68 2sdfA6 GLU 60 HA 0.01 0.13 0.49 -0.75 4.29 4.17 2sdfA6 GLU 60 HB2 0.11 0.08 0.11 -0.04 2.09 2.34 2sdfA6 GLU 60 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 2sdfA6 GLU 60 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2sdfA6 GLU 60 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2sdfA6 TYR 61 H 0.11 0.18 -0.26 -0.55 8.29 7.77 2sdfA6 TYR 61 HA 0.02 0.08 0.43 -0.75 4.56 4.34 2sdfA6 TYR 61 HB2 0.09 0.01 0.08 -0.04 3.06 3.20 2sdfA6 TYR 61 HB3 -0.12 -0.05 0.23 -0.04 2.98 3.00 2sdfA6 TYR 61 HD2 -0.11 -0.04 -0.01 -0.04 7.15 6.95 2sdfA6 TYR 61 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.72 2sdfA6 LEU 62 H -0.23 0.83 -0.02 -0.55 8.37 8.40 2sdfA6 LEU 62 HA -0.64 0.08 0.28 -0.75 4.35 3.32 2sdfA6 LEU 62 HB2 -0.27 0.20 0.12 -0.04 1.64 1.65 2sdfA6 LEU 62 HB3 -0.19 -0.01 -0.13 -0.04 1.64 1.27 2sdfA6 LEU 62 HG -0.19 -0.07 0.02 -0.04 1.64 1.36 2sdfA6 LEU 62 HD13 -0.20 -0.07 0.03 -0.04 0.93 0.66 2sdfA6 LEU 62 HD23 -0.47 -0.02 -0.02 -0.04 0.89 0.35 2sdfA6 GLU 63 H -0.11 0.15 -0.88 -0.55 8.60 7.22 2sdfA6 GLU 63 HA -0.07 -0.02 0.32 -0.75 4.29 3.77 2sdfA6 GLU 63 HB2 -0.04 0.22 0.15 -0.04 2.09 2.37 2sdfA6 GLU 63 HB3 -0.02 0.12 0.08 -0.04 1.99 2.12 2sdfA6 GLU 63 HG2 -0.02 -0.00 -0.11 -0.04 2.34 2.17 2sdfA6 GLU 63 HG3 -0.03 -0.06 0.07 -0.04 2.34 2.27 2sdfA6 LYS 64 H -0.05 0.34 -0.38 -0.55 8.42 7.78 2sdfA6 LYS 64 HA -0.01 0.06 0.58 -0.75 4.32 4.20 2sdfA6 LYS 64 HB2 0.05 0.02 0.12 -0.04 1.87 2.01 2sdfA6 LYS 64 HB3 0.07 0.09 0.12 -0.04 1.79 2.03 2sdfA6 LYS 64 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 2sdfA6 LYS 64 HG3 0.05 -0.05 0.03 -0.04 1.46 1.44 2sdfA6 LYS 64 HD2 0.10 -0.00 -0.11 -0.04 1.69 1.63 2sdfA6 LYS 64 HD3 0.04 0.02 -0.28 -0.04 1.68 1.42 2sdfA6 LYS 64 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2sdfA6 LYS 64 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 2sdfA6 ALA 65 H -0.15 0.36 -0.24 -0.55 8.40 7.82 2sdfA6 ALA 65 HA -0.03 0.09 0.69 -0.75 4.34 4.33 2sdfA6 ALA 65 HB3 -0.16 -0.01 0.09 -0.04 1.41 1.28 2sdfA6 LEU 66 H -0.07 0.10 -0.92 -0.55 8.37 6.93 2sdfA6 LEU 66 HA -0.05 -0.10 0.32 -0.75 4.35 3.77 2sdfA6 LEU 66 HB2 -0.05 0.05 -0.43 -0.04 1.64 1.18 2sdfA6 LEU 66 HB3 -0.05 0.08 0.01 -0.04 1.64 1.65 2sdfA6 LEU 66 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 2sdfA6 LEU 66 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 2sdfA6 LEU 66 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 2sdfA6 ASN 67 H -0.06 -0.01 0.03 -0.55 8.53 7.94 2sdfA6 ASN 67 HA -0.10 0.12 0.12 -0.75 4.76 4.14 2sdfA6 ASN 67 HB2 -0.06 -0.01 0.04 -0.04 2.88 2.80 2sdfA6 ASN 67 HB3 -0.06 0.02 0.03 -0.04 2.79 2.73 2sdfA6 ASN 67 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 2sdfA6 ASN 67 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67