============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 10 0.840 -9.518 11.989 0.399 -99.200 -91.000 HIS 19 0.900 -18.547 13.582 -0.747 -99.200 -91.000 PHE 21 1.000 -18.519 13.943 -7.607 -99.200 -91.000 PHE 32 1.000 -24.761 22.699 9.607 -99.200 -91.000 PHE 60 1.000 -0.132 17.414 -3.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dspA1 VAL 1 HA 0.05 -0.07 0.11 -0.75 4.13 3.46 3dspA1 VAL 1 HB -0.13 0.00 -0.10 -0.04 2.12 1.84 3dspA1 VAL 1 HG13 -0.51 -0.02 -0.29 -0.04 0.97 0.11 3dspA1 VAL 1 HG23 0.08 0.00 -0.15 -0.04 0.95 0.85 3dspA1 ASP 2 H 0.08 0.11 0.03 -0.55 8.40 8.07 3dspA1 ASP 2 HA 0.02 0.18 0.87 -0.75 4.63 4.94 3dspA1 ASP 2 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 3dspA1 ASP 2 HB3 0.03 -0.04 0.17 -0.04 2.70 2.82 3dspA1 MET 3 H -0.00 0.30 0.04 -0.55 8.47 8.26 3dspA1 MET 3 HA -0.02 0.06 0.25 -0.75 4.52 4.06 3dspA1 MET 3 HB2 -0.01 0.02 0.01 -0.04 2.15 2.12 3dspA1 MET 3 HB3 -0.02 0.05 0.07 -0.04 2.03 2.08 3dspA1 MET 3 HG2 -0.07 0.12 -0.11 -0.04 2.63 2.52 3dspA1 MET 3 HG3 -0.04 0.03 -0.04 -0.04 2.56 2.47 3dspA1 MET 3 HE3 -0.02 0.00 -0.08 -0.04 2.10 1.96 3dspA1 SER 4 H 0.04 0.03 -0.46 -0.55 8.46 7.53 3dspA1 SER 4 HA 0.02 0.10 0.39 -0.75 4.49 4.25 3dspA1 SER 4 HB2 0.03 -0.05 0.01 -0.04 3.95 3.89 3dspA1 SER 4 HB3 0.02 0.05 -0.02 -0.04 3.93 3.94 3dspA1 ASN 5 H 0.12 0.13 -0.19 -0.55 8.53 8.05 3dspA1 ASN 5 HA 0.07 0.28 0.74 -0.75 4.76 5.10 3dspA1 ASN 5 HB2 0.14 0.03 0.04 -0.04 2.88 3.04 3dspA1 ASN 5 HB3 0.15 -0.23 0.15 -0.04 2.79 2.82 3dspA1 ASN 5 HD21 -0.00 0.05 -0.04 -0.04 7.03 6.99 3dspA1 ASN 5 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 3dspA1 VAL 6 H 0.09 0.11 -0.38 -0.55 8.24 7.51 3dspA1 VAL 6 HA -0.12 0.05 0.49 -0.75 4.13 3.80 3dspA1 VAL 6 HB -0.05 0.09 0.06 -0.04 2.12 2.17 3dspA1 VAL 6 HG13 -0.09 0.00 -0.20 -0.04 0.97 0.64 3dspA1 VAL 6 HG23 -0.31 0.01 -0.15 -0.04 0.95 0.46 3dspA1 VAL 7 H -0.05 0.53 0.44 -0.55 8.24 8.61 3dspA1 VAL 7 HA -0.02 0.18 0.82 -0.75 4.13 4.36 3dspA1 VAL 7 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 3dspA1 VAL 7 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 3dspA1 VAL 7 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 3dspA1 LYS 8 H -0.09 0.32 0.23 -0.55 8.42 8.32 3dspA1 LYS 8 HA -0.13 0.13 0.56 -0.75 4.32 4.14 3dspA1 LYS 8 HB2 -0.12 0.13 -0.20 -0.04 1.87 1.65 3dspA1 LYS 8 HB3 -0.11 -0.07 -0.03 -0.04 1.79 1.53 3dspA1 LYS 8 HG2 -0.77 -0.07 -0.28 -0.04 1.46 0.31 3dspA1 LYS 8 HG3 -0.37 -0.02 0.02 -0.04 1.46 1.04 3dspA1 LYS 8 HD2 -0.17 0.05 -0.03 -0.04 1.69 1.51 3dspA1 LYS 8 HD3 -0.29 -0.03 -0.09 -0.04 1.68 1.24 3dspA1 LYS 8 HE2 -0.60 0.01 -0.09 -0.04 2.99 2.27 3dspA1 LYS 8 HE3 -0.22 0.03 -0.00 -0.04 2.99 2.76 3dspA1 THR 9 H -0.17 0.24 0.11 -0.55 8.28 7.91 3dspA1 THR 9 HA -0.10 0.36 1.04 -0.75 4.39 4.93 3dspA1 THR 9 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 3dspA1 THR 9 HG23 -0.08 -0.02 -0.33 -0.04 1.22 0.74 3dspA1 TYR 10 H 0.06 0.76 0.27 -0.55 8.29 8.83 3dspA1 TYR 10 HA -0.05 0.13 0.94 -0.75 4.56 4.83 3dspA1 TYR 10 HB2 -0.08 -0.06 0.14 -0.04 3.06 3.01 3dspA1 TYR 10 HB3 -0.05 -0.02 -0.06 -0.04 2.98 2.81 3dspA1 TYR 10 HD2 -0.06 0.05 -0.08 -0.04 7.15 7.02 3dspA1 TYR 10 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.65 3dspA1 ASP 11 H 0.01 0.19 0.10 -0.55 8.40 8.15 3dspA1 ASP 11 HA -0.02 0.22 0.79 -0.75 4.63 4.86 3dspA1 ASP 11 HB2 -0.01 -0.09 0.19 -0.04 2.71 2.76 3dspA1 ASP 11 HB3 -0.01 0.10 0.01 -0.04 2.70 2.76 3dspA1 LEU 12 H -0.02 0.75 0.28 -0.55 8.37 8.82 3dspA1 LEU 12 HA -0.00 0.05 0.55 -0.75 4.35 4.20 3dspA1 LEU 12 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.53 3dspA1 LEU 12 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 3dspA1 LEU 12 HG -0.02 0.14 -0.17 -0.04 1.64 1.54 3dspA1 LEU 12 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.65 3dspA1 LEU 12 HD23 -0.01 -0.03 -0.36 -0.04 0.89 0.45 3dspA1 GLN 13 H -0.01 0.60 0.23 -0.55 8.47 8.74 3dspA1 GLN 13 HA -0.01 0.10 0.24 -0.75 4.36 3.93 3dspA1 GLN 13 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 3dspA1 GLN 13 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.97 3dspA1 GLN 13 HG2 -0.01 -0.15 -0.70 -0.04 2.40 1.51 3dspA1 GLN 13 HG3 -0.01 -0.05 -0.25 -0.04 2.39 2.05 3dspA1 GLN 13 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 3dspA1 GLN 13 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 3dspA1 ASP 14 H -0.02 0.05 -0.20 -0.55 8.40 7.67 3dspA1 ASP 14 HA -0.03 0.22 0.73 -0.75 4.63 4.79 3dspA1 ASP 14 HB2 -0.03 0.04 0.17 -0.04 2.71 2.85 3dspA1 ASP 14 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 3dspA1 GLY 15 H -0.04 0.38 -0.46 -0.55 8.43 7.77 3dspA1 GLY 15 HA2 -0.06 0.07 0.30 -0.51 4.01 3.81 3dspA1 GLY 15 HA3 -0.10 0.11 0.71 -0.51 4.01 4.21 3dspA1 SER 16 H -0.05 -0.05 -0.34 -0.55 8.46 7.47 3dspA1 SER 16 HA -0.04 0.17 0.24 -0.75 4.49 4.10 3dspA1 SER 16 HB2 -0.03 0.26 0.15 -0.04 3.95 4.30 3dspA1 SER 16 HB3 -0.03 -0.13 0.06 -0.04 3.93 3.78 3dspA1 LYS 17 H -0.04 0.60 0.29 -0.55 8.42 8.72 3dspA1 LYS 17 HA -0.10 0.24 0.99 -0.75 4.32 4.69 3dspA1 LYS 17 HB2 -0.10 -0.05 0.01 -0.04 1.87 1.69 3dspA1 LYS 17 HB3 -0.39 -0.00 -0.11 -0.04 1.79 1.25 3dspA1 LYS 17 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.28 3dspA1 LYS 17 HG3 -0.01 0.07 -0.34 -0.04 1.46 1.14 3dspA1 LYS 17 HD2 0.16 -0.01 -0.11 -0.04 1.69 1.69 3dspA1 LYS 17 HD3 0.06 -0.05 -0.13 -0.04 1.68 1.52 3dspA1 LYS 17 HE2 0.03 0.05 -0.08 -0.04 2.99 2.95 3dspA1 LYS 17 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 3dspA1 VAL 18 H -0.12 0.58 0.29 -0.55 8.24 8.45 3dspA1 VAL 18 HA -0.13 0.27 1.12 -0.75 4.13 4.63 3dspA1 VAL 18 HB 0.04 -0.09 0.16 -0.04 2.12 2.19 3dspA1 VAL 18 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 3dspA1 VAL 18 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 3dspA1 HIS 19 H -0.12 0.82 0.35 -0.55 8.41 8.92 3dspA1 HIS 19 HA -0.13 0.32 1.11 -0.75 4.63 5.18 3dspA1 HIS 19 HB2 -0.35 -0.09 0.01 -0.04 3.26 2.79 3dspA1 HIS 19 HB3 -0.44 0.01 -0.05 -0.04 3.20 2.67 3dspA1 HIS 19 HD2 -0.00 -0.03 -0.25 -0.04 6.97 6.64 3dspA1 HIS 19 HE1 -0.03 0.02 -0.16 -0.04 7.75 7.54 3dspA1 VAL 20 H -0.12 0.73 0.39 -0.55 8.24 8.69 3dspA1 VAL 20 HA -0.08 0.22 1.06 -0.75 4.13 4.58 3dspA1 VAL 20 HB -0.02 -0.09 0.14 -0.04 2.12 2.11 3dspA1 VAL 20 HG13 0.04 0.06 -0.08 -0.04 0.97 0.94 3dspA1 VAL 20 HG23 0.13 -0.00 -0.17 -0.04 0.95 0.86 3dspA1 PHE 21 H 0.12 0.95 0.22 -0.55 8.34 9.08 3dspA1 PHE 21 HA 0.02 0.18 0.77 -0.75 4.62 4.83 3dspA1 PHE 21 HB2 0.02 -0.06 -0.01 -0.04 3.15 3.06 3dspA1 PHE 21 HB3 0.01 -0.08 0.04 -0.04 3.06 2.99 3dspA1 PHE 21 HD2 0.02 -0.04 -0.47 -0.04 7.28 6.75 3dspA1 PHE 21 HE2 0.01 0.12 -0.23 -0.04 7.38 7.24 3dspA1 PHE 21 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.14 3dspA1 LYS 22 H 0.19 0.38 0.24 -0.55 8.42 8.67 3dspA1 LYS 22 HA 0.06 0.11 0.39 -0.75 4.32 4.12 3dspA1 LYS 22 HB2 0.06 0.18 0.19 -0.04 1.87 2.26 3dspA1 LYS 22 HB3 0.06 -0.07 0.10 -0.04 1.79 1.84 3dspA1 LYS 22 HG2 0.03 -0.00 0.14 -0.04 1.46 1.59 3dspA1 LYS 22 HG3 0.03 0.04 0.06 -0.04 1.46 1.54 3dspA1 LYS 22 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3dspA1 LYS 22 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.53 3dspA1 LYS 22 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 3dspA1 LYS 22 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3dspA1 ASP 23 H 0.10 0.02 -0.17 -0.55 8.40 7.80 3dspA1 ASP 23 HA 0.04 0.20 0.65 -0.75 4.63 4.76 3dspA1 ASP 23 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 3dspA1 ASP 23 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 3dspA1 GLY 24 H 0.09 0.43 -0.62 -0.55 8.43 7.78 3dspA1 GLY 24 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 3dspA1 GLY 24 HA3 0.05 0.09 0.52 -0.51 4.01 4.15 3dspA1 LYS 25 H 0.13 -0.09 -0.49 -0.55 8.42 7.41 3dspA1 LYS 25 HA 0.11 0.13 0.58 -0.75 4.32 4.39 3dspA1 LYS 25 HB2 0.12 -0.13 -0.01 -0.04 1.87 1.81 3dspA1 LYS 25 HB3 0.17 0.06 -0.02 -0.04 1.79 1.96 3dspA1 LYS 25 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 3dspA1 LYS 25 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 3dspA1 LYS 25 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.47 3dspA1 LYS 25 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 3dspA1 LYS 25 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 3dspA1 LYS 25 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 3dspA1 MET 26 H 0.18 0.25 0.24 -0.55 8.47 8.59 3dspA1 MET 26 HA 0.09 0.24 0.97 -0.75 4.52 5.06 3dspA1 MET 26 HB2 0.08 0.03 0.02 -0.04 2.15 2.24 3dspA1 MET 26 HB3 0.08 -0.05 -0.05 -0.04 2.03 1.96 3dspA1 MET 26 HG2 0.04 0.01 -0.07 -0.04 2.63 2.56 3dspA1 MET 26 HG3 0.05 0.04 -0.06 -0.04 2.56 2.55 3dspA1 MET 26 HE3 0.03 0.04 -0.20 -0.04 2.10 1.92 3dspA1 GLY 27 H 0.05 0.96 0.42 -0.55 8.43 9.31 3dspA1 GLY 27 HA2 0.17 0.13 0.88 -0.51 4.01 4.68 3dspA1 GLY 27 HA3 0.28 -0.00 0.31 -0.51 4.01 4.08 3dspA1 MET 28 H 0.09 0.29 0.27 -0.55 8.47 8.58 3dspA1 MET 28 HA 0.00 0.33 1.04 -0.75 4.52 5.14 3dspA1 MET 28 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.02 3dspA1 MET 28 HB3 0.03 0.12 -0.02 -0.04 2.03 2.12 3dspA1 MET 28 HG2 0.01 -0.03 -0.29 -0.04 2.63 2.28 3dspA1 MET 28 HG3 -0.02 0.14 -0.01 -0.04 2.56 2.63 3dspA1 MET 28 HE3 -0.02 -0.01 -0.13 -0.04 2.10 1.89 3dspA1 GLU 29 H 0.03 0.59 0.31 -0.55 8.60 8.99 3dspA1 GLU 29 HA 0.07 0.26 0.53 -0.75 4.29 4.40 3dspA1 GLU 29 HB2 0.09 -0.12 -0.29 -0.04 2.09 1.74 3dspA1 GLU 29 HB3 0.13 0.02 -0.25 -0.04 1.99 1.84 3dspA1 GLU 29 HG2 0.29 -0.04 -0.09 -0.04 2.34 2.46 3dspA1 GLU 29 HG3 0.13 -0.02 -0.03 -0.04 2.34 2.38 3dspA1 ASN 30 H 0.07 0.48 0.17 -0.55 8.53 8.70 3dspA1 ASN 30 HA -0.00 0.13 0.59 -0.75 4.76 4.73 3dspA1 ASN 30 HB2 0.04 -0.04 0.17 -0.04 2.88 3.00 3dspA1 ASN 30 HB3 0.06 0.11 0.06 -0.04 2.79 2.98 3dspA1 ASN 30 HD21 0.20 0.04 -0.01 -0.04 7.03 7.22 3dspA1 ASN 30 HD22 0.13 0.06 0.01 -0.04 7.74 7.90 3dspA1 LYS 31 H -0.15 0.17 0.07 -0.55 8.42 7.96 3dspA1 LYS 31 HA -0.16 0.33 0.14 -0.75 4.32 3.88 3dspA1 LYS 31 HB2 -0.35 0.07 0.12 -0.04 1.87 1.67 3dspA1 LYS 31 HB3 -0.25 0.07 0.12 -0.04 1.79 1.68 3dspA1 LYS 31 HG2 -0.75 -0.12 0.04 -0.04 1.46 0.59 3dspA1 LYS 31 HG3 -2.02 0.04 -0.26 -0.04 1.46 -0.82 3dspA1 LYS 31 HD2 -0.51 -0.02 -0.01 -0.04 1.69 1.11 3dspA1 LYS 31 HD3 -0.35 0.05 0.02 -0.04 1.68 1.36 3dspA1 LYS 31 HE2 -0.13 0.20 0.11 -0.04 2.99 3.12 3dspA1 LYS 31 HE3 -0.11 -0.08 0.05 -0.04 2.99 2.81 3dspA1 PHE 32 H -0.06 -0.08 -0.47 -0.55 8.34 7.18 3dspA1 PHE 32 HA 0.02 0.25 0.75 -0.75 4.62 4.88 3dspA1 PHE 32 HB2 0.02 -0.06 -0.04 -0.04 3.15 3.03 3dspA1 PHE 32 HB3 0.01 0.05 0.11 -0.04 3.06 3.20 3dspA1 PHE 32 HD2 0.01 0.01 -0.03 -0.04 7.28 7.23 3dspA1 PHE 32 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 3dspA1 PHE 32 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 3dspA1 GLY 33 H 0.06 0.56 -0.28 -0.55 8.43 8.21 3dspA1 GLY 33 HA2 0.08 0.05 0.21 -0.51 4.01 3.84 3dspA1 GLY 33 HA3 0.08 0.13 0.42 -0.51 4.01 4.13 3dspA1 LYS 34 H 0.11 -0.08 -0.11 -0.55 8.42 7.79 3dspA1 LYS 34 HA 0.07 0.21 0.87 -0.75 4.32 4.71 3dspA1 LYS 34 HB2 0.10 -0.11 0.04 -0.04 1.87 1.86 3dspA1 LYS 34 HB3 0.06 0.10 0.02 -0.04 1.79 1.94 3dspA1 LYS 34 HG2 0.14 -0.04 -0.30 -0.04 1.46 1.22 3dspA1 LYS 34 HG3 0.08 -0.01 -0.06 -0.04 1.46 1.43 3dspA1 LYS 34 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 3dspA1 LYS 34 HD3 0.05 0.04 -0.02 -0.04 1.68 1.72 3dspA1 LYS 34 HE2 0.07 0.16 -0.21 -0.04 2.99 2.97 3dspA1 LYS 34 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.90 3dspA1 SER 35 H 0.06 0.16 0.16 -0.55 8.46 8.30 3dspA1 SER 35 HA 0.08 0.22 0.67 -0.75 4.49 4.70 3dspA1 SER 35 HB2 0.06 0.02 0.15 -0.04 3.95 4.14 3dspA1 SER 35 HB3 0.05 -0.03 0.19 -0.04 3.93 4.10 3dspA1 MET 36 H 0.06 0.69 0.36 -0.55 8.47 9.03 3dspA1 MET 36 HA 0.04 0.08 0.45 -0.75 4.52 4.34 3dspA1 MET 36 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 3dspA1 MET 36 HB3 0.04 0.07 -0.07 -0.04 2.03 2.04 3dspA1 MET 36 HG2 0.04 -0.03 -0.37 -0.04 2.63 2.23 3dspA1 MET 36 HG3 0.03 -0.00 -0.40 -0.04 2.56 2.15 3dspA1 MET 36 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 3dspA1 ASN 37 H 0.03 0.14 0.11 -0.55 8.53 8.25 3dspA1 ASN 37 HA 0.03 0.06 0.63 -0.75 4.76 4.74 3dspA1 ASN 37 HB2 0.02 -0.01 0.09 -0.04 2.88 2.93 3dspA1 ASN 37 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 3dspA1 ASN 37 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 3dspA1 ASN 37 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 3dspA1 MET 38 H 0.03 0.11 0.15 -0.55 8.47 8.21 3dspA1 MET 38 HA 0.01 0.12 0.43 -0.75 4.52 4.32 3dspA1 MET 38 HB2 0.02 -0.02 0.02 -0.04 2.15 2.14 3dspA1 MET 38 HB3 0.02 -0.05 -0.00 -0.04 2.03 1.95 3dspA1 MET 38 HG2 -0.01 0.17 -0.15 -0.04 2.63 2.59 3dspA1 MET 38 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.45 3dspA1 MET 38 HE3 0.02 0.00 -0.19 -0.04 2.10 1.89 3dspA1 PRO 39 HA 0.00 0.04 0.51 -0.51 4.44 4.48 3dspA1 PRO 39 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 3dspA1 PRO 39 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 3dspA1 PRO 39 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 3dspA1 PRO 39 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 3dspA1 PRO 39 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 3dspA1 PRO 39 HD3 -0.00 0.25 0.20 -0.04 3.65 4.05 3dspA1 GLU 40 H -0.00 0.14 0.19 -0.55 8.60 8.38 3dspA1 GLU 40 HA 0.00 0.18 0.78 -0.75 4.29 4.50 3dspA1 GLU 40 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 3dspA1 GLU 40 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 3dspA1 GLU 40 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 3dspA1 GLU 40 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 3dspA1 GLY 41 H -0.02 0.82 0.37 -0.55 8.43 9.05 3dspA1 GLY 41 HA2 -0.06 -0.01 0.28 -0.51 4.01 3.70 3dspA1 GLY 41 HA3 -0.04 0.02 0.41 -0.51 4.01 3.88 3dspA1 LYS 42 H -0.03 0.20 -0.36 -0.55 8.42 7.68 3dspA1 LYS 42 HA -0.03 0.13 0.73 -0.75 4.32 4.40 3dspA1 LYS 42 HB2 -0.02 0.02 -0.15 -0.04 1.87 1.69 3dspA1 LYS 42 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.66 3dspA1 LYS 42 HG2 -0.02 0.10 0.03 -0.04 1.46 1.53 3dspA1 LYS 42 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 3dspA1 LYS 42 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 3dspA1 LYS 42 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.57 3dspA1 LYS 42 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 3dspA1 LYS 42 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3dspA1 VAL 43 H -0.03 0.13 0.06 -0.55 8.24 7.85 3dspA1 VAL 43 HA -0.04 0.19 0.65 -0.75 4.13 4.18 3dspA1 VAL 43 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 3dspA1 VAL 43 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 3dspA1 VAL 43 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.82 3dspA1 MET 44 H -0.04 0.68 0.34 -0.55 8.47 8.90 3dspA1 MET 44 HA -0.03 0.12 0.89 -0.75 4.52 4.75 3dspA1 MET 44 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.07 3dspA1 MET 44 HB3 -0.04 -0.04 -0.08 -0.04 2.03 1.83 3dspA1 MET 44 HG2 -0.03 -0.01 -0.11 -0.04 2.63 2.44 3dspA1 MET 44 HG3 -0.04 0.14 -0.47 -0.04 2.56 2.16 3dspA1 MET 44 HE3 -0.08 0.00 -0.13 -0.04 2.10 1.85 3dspA1 GLU 45 H -0.02 0.16 0.16 -0.55 8.60 8.35 3dspA1 GLU 45 HA -0.01 0.18 0.73 -0.75 4.29 4.44 3dspA1 GLU 45 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3dspA1 GLU 45 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 3dspA1 GLU 45 HG2 -0.00 0.13 -0.03 -0.04 2.34 2.41 3dspA1 GLU 45 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 3dspA1 THR 46 H 0.01 0.68 0.29 -0.55 8.28 8.70 3dspA1 THR 46 HA 0.01 0.09 0.72 -0.75 4.39 4.45 3dspA1 THR 46 HB 0.06 0.06 0.07 -0.04 4.32 4.46 3dspA1 THR 46 HG23 0.06 0.03 -0.22 -0.04 1.22 1.06 3dspA1 ARG 47 H 0.01 1.01 0.38 -0.55 8.46 9.30 3dspA1 ARG 47 HA -0.00 0.09 0.47 -0.75 4.34 4.13 3dspA1 ARG 47 HB2 -0.00 0.16 0.03 -0.04 1.90 2.05 3dspA1 ARG 47 HB3 -0.00 0.00 -0.06 -0.04 1.80 1.69 3dspA1 ARG 47 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 3dspA1 ARG 47 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.43 3dspA1 ARG 47 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.13 3dspA1 ARG 47 HD3 -0.01 0.03 -0.21 -0.04 3.22 2.99 3dspA1 ASP 48 H 0.01 0.03 -0.15 -0.55 8.40 7.75 3dspA1 ASP 48 HA 0.00 0.23 0.70 -0.75 4.63 4.81 3dspA1 ASP 48 HB2 -0.00 0.06 0.15 -0.04 2.71 2.87 3dspA1 ASP 48 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 3dspA1 GLY 49 H 0.01 0.29 -0.47 -0.55 8.43 7.72 3dspA1 GLY 49 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 3dspA1 GLY 49 HA3 0.01 0.16 0.44 -0.51 4.01 4.11 3dspA1 THR 50 H 0.02 -0.05 -0.13 -0.55 8.28 7.58 3dspA1 THR 50 HA 0.01 0.20 0.61 -0.75 4.39 4.46 3dspA1 THR 50 HB 0.03 0.08 -0.03 -0.04 4.32 4.35 3dspA1 THR 50 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 3dspA1 LYS 51 H 0.01 0.17 0.24 -0.55 8.42 8.29 3dspA1 LYS 51 HA -0.01 0.23 0.87 -0.75 4.32 4.66 3dspA1 LYS 51 HB2 -0.00 -0.07 0.06 -0.04 1.87 1.82 3dspA1 LYS 51 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.73 3dspA1 LYS 51 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 3dspA1 LYS 51 HG3 -0.00 0.01 -0.41 -0.04 1.46 1.01 3dspA1 LYS 51 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3dspA1 LYS 51 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.51 3dspA1 LYS 51 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 3dspA1 LYS 51 HE3 -0.00 0.06 -0.07 -0.04 2.99 2.93 3dspA1 ILE 52 H -0.05 0.70 0.36 -0.55 8.25 8.72 3dspA1 ILE 52 HA -0.04 0.26 1.05 -0.75 4.18 4.70 3dspA1 ILE 52 HB -0.24 0.10 0.13 -0.04 1.89 1.83 3dspA1 ILE 52 HG12 -0.16 -0.02 -0.04 -0.04 1.49 1.23 3dspA1 ILE 52 HG13 -0.15 -0.01 -0.15 -0.04 1.21 0.86 3dspA1 ILE 52 HG23 -0.25 -0.03 -0.16 -0.04 0.93 0.46 3dspA1 ILE 52 HD13 -0.53 -0.01 -0.12 -0.04 0.88 0.17 3dspA1 ILE 53 H 0.02 0.65 0.33 -0.55 8.25 8.69 3dspA1 ILE 53 HA -0.03 0.27 0.52 -0.75 4.18 4.18 3dspA1 ILE 53 HB -0.04 0.02 -0.12 -0.04 1.89 1.71 3dspA1 ILE 53 HG12 -0.08 0.01 -0.16 -0.04 1.49 1.22 3dspA1 ILE 53 HG13 -0.05 0.07 -0.27 -0.04 1.21 0.92 3dspA1 ILE 53 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 3dspA1 ILE 53 HD13 -0.11 -0.00 -0.19 -0.04 0.88 0.54 3dspA1 MET 54 H -0.01 0.28 0.20 -0.55 8.47 8.39 3dspA1 MET 54 HA 0.12 0.38 1.10 -0.75 4.52 5.36 3dspA1 MET 54 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 3dspA1 MET 54 HB3 0.01 0.07 0.08 -0.04 2.03 2.15 3dspA1 MET 54 HG2 0.05 0.21 -0.15 -0.04 2.63 2.70 3dspA1 MET 54 HG3 0.02 0.00 -0.18 -0.04 2.56 2.36 3dspA1 MET 54 HE3 0.02 0.04 -0.20 -0.04 2.10 1.91 3dspA1 LYS 55 H 0.27 0.76 0.21 -0.55 8.42 9.11 3dspA1 LYS 55 HA 0.05 0.00 0.53 -0.75 4.32 4.15 3dspA1 LYS 55 HB2 -0.10 -0.03 -0.24 -0.04 1.87 1.46 3dspA1 LYS 55 HB3 0.07 0.05 0.00 -0.04 1.79 1.88 3dspA1 LYS 55 HG2 -0.03 0.03 -0.02 -0.04 1.46 1.40 3dspA1 LYS 55 HG3 -0.00 -0.07 0.13 -0.04 1.46 1.48 3dspA1 LYS 55 HD2 -0.07 -0.04 0.06 -0.04 1.69 1.59 3dspA1 LYS 55 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.45 3dspA1 LYS 55 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 3dspA1 LYS 55 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3dspA1 GLY 56 H 0.05 0.14 0.09 -0.55 8.43 8.16 3dspA1 GLY 56 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 3dspA1 GLY 56 HA3 0.06 0.10 0.42 -0.51 4.01 4.09 3dspA1 ASN 57 H 0.04 0.03 -0.10 -0.55 8.53 7.96 3dspA1 ASN 57 HA 0.04 -0.02 0.20 -0.75 4.76 4.21 3dspA1 ASN 57 HB2 0.03 -0.08 -0.07 -0.04 2.88 2.72 3dspA1 ASN 57 HB3 0.03 0.15 0.04 -0.04 2.79 2.96 3dspA1 ASN 57 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 3dspA1 ASN 57 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 3dspA1 GLU 58 H 0.07 0.13 -0.57 -0.55 8.60 7.67 3dspA1 GLU 58 HA -0.04 0.17 0.79 -0.75 4.29 4.46 3dspA1 GLU 58 HB2 -0.00 0.17 0.04 -0.04 2.09 2.25 3dspA1 GLU 58 HB3 -0.30 -0.03 -0.03 -0.04 1.99 1.60 3dspA1 GLU 58 HG2 -0.06 0.02 0.04 -0.04 2.34 2.30 3dspA1 GLU 58 HG3 -0.01 0.19 -0.27 -0.04 2.34 2.21 3dspA1 ILE 59 H -0.10 0.23 0.12 -0.55 8.25 7.96 3dspA1 ILE 59 HA 0.03 0.20 1.06 -0.75 4.18 4.71 3dspA1 ILE 59 HB -0.06 -0.00 0.05 -0.04 1.89 1.84 3dspA1 ILE 59 HG12 -0.03 -0.10 -0.27 -0.04 1.49 1.05 3dspA1 ILE 59 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 3dspA1 ILE 59 HG23 -0.34 0.01 -0.16 -0.04 0.93 0.40 3dspA1 ILE 59 HD13 -0.16 -0.00 -0.15 -0.04 0.88 0.52 3dspA1 PHE 60 H 0.26 0.79 0.43 -0.55 8.34 9.26 3dspA1 PHE 60 HA -0.02 0.13 0.76 -0.75 4.62 4.74 3dspA1 PHE 60 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.18 3dspA1 PHE 60 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.00 3dspA1 PHE 60 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.19 3dspA1 PHE 60 HE2 -0.01 0.06 -0.04 -0.04 7.38 7.35 3dspA1 PHE 60 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 3dspA1 ARG 61 H 0.09 0.26 0.18 -0.55 8.46 8.44 3dspA1 ARG 61 HA 0.03 0.23 0.96 -0.75 4.34 4.81 3dspA1 ARG 61 HB2 0.04 -0.01 -0.20 -0.04 1.90 1.69 3dspA1 ARG 61 HB3 0.05 0.00 0.03 -0.04 1.80 1.85 3dspA1 ARG 61 HG2 0.05 0.09 0.03 -0.04 1.67 1.80 3dspA1 ARG 61 HG3 0.04 0.06 0.07 -0.04 1.67 1.79 3dspA1 ARG 61 HD2 0.12 -0.06 -0.05 -0.04 3.22 3.19 3dspA1 ARG 61 HD3 0.23 -0.02 -0.08 -0.04 3.22 3.31 3dspA1 LEU 62 H 0.03 0.45 0.28 -0.55 8.37 8.59 3dspA1 LEU 62 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 3dspA1 LEU 62 HB2 0.02 -0.10 0.20 -0.04 1.64 1.72 3dspA1 LEU 62 HB3 0.02 0.07 -0.08 -0.04 1.64 1.61 3dspA1 LEU 62 HG 0.01 0.03 0.11 -0.04 1.64 1.75 3dspA1 LEU 62 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 3dspA1 LEU 62 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 3dspA1 ASP 63 H 0.02 0.11 0.18 -0.55 8.40 8.16 3dspA1 ASP 63 HA 0.03 0.13 0.51 -0.75 4.63 4.55 3dspA1 ASP 63 HB2 0.03 0.09 0.14 -0.04 2.71 2.93 3dspA1 ASP 63 HB3 0.02 -0.03 0.19 -0.04 2.70 2.83 3dspA1 GLU 64 H 0.02 0.20 0.23 -0.55 8.60 8.50 3dspA1 GLU 64 HA 0.01 0.12 0.34 -0.75 4.29 4.01 3dspA1 GLU 64 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 3dspA1 GLU 64 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 3dspA1 GLU 64 HG2 0.02 0.09 0.04 -0.04 2.34 2.46 3dspA1 GLU 64 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3dspA1 ALA 65 H 0.01 0.01 -0.11 -0.55 8.40 7.76 3dspA1 ALA 65 HA 0.01 0.08 0.44 -0.75 4.34 4.11 3dspA1 ALA 65 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 3dspA1 LEU 66 H 0.01 0.09 -0.58 -0.55 8.37 7.35 3dspA1 LEU 66 HA 0.01 0.17 0.58 -0.75 4.35 4.35 3dspA1 LEU 66 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 3dspA1 LEU 66 HB3 0.01 -0.00 0.05 -0.04 1.64 1.65 3dspA1 LEU 66 HG 0.01 -0.11 -0.11 -0.04 1.64 1.39 3dspA1 LEU 66 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3dspA1 LEU 66 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78