============================================================================= 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. TYR 10 0.840 5.871 0.235 0.043 -99.200 -91.000 TYR 17 0.840 -10.263 8.116 7.551 -99.200 -91.000 PHE 27 1.000 -4.786 8.102 4.935 -99.200 -91.000 HIS 28 0.900 -2.004 15.617 6.250 -99.200 -91.000 TRP 45 1.040 -11.889 -1.645 9.034 -99.200 -91.000 TRP6 45 1.020 -11.509 0.483 9.978 -99.200 -91.000 PHE 47 1.000 -1.333 -1.832 12.502 -99.200 -91.000 PHE 57 1.000 -5.037 2.244 5.722 -99.200 -91.000 PHE 70 1.000 14.516 -1.793 -10.832 -99.200 -91.000 PHE 72 1.000 18.052 -9.460 -11.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlpA10 GLY 1 HA2 0.00 -0.11 0.20 -0.51 4.01 3.58 2dlpA10 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 2dlpA10 SER 2 H 0.00 -0.00 0.08 -0.55 8.46 7.99 2dlpA10 SER 2 HA 0.00 0.06 0.33 -0.75 4.49 4.13 2dlpA10 SER 2 HB2 0.00 -0.06 0.07 -0.04 3.95 3.91 2dlpA10 SER 2 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2dlpA10 SER 3 H 0.00 0.12 0.05 -0.55 8.46 8.08 2dlpA10 SER 3 HA 0.00 0.06 0.65 -0.75 4.49 4.45 2dlpA10 SER 3 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2dlpA10 SER 3 HB3 0.00 0.20 -0.10 -0.04 3.93 3.99 2dlpA10 GLY 4 H 0.01 0.12 0.09 -0.55 8.43 8.10 2dlpA10 GLY 4 HA2 0.01 0.03 0.43 -0.51 4.01 3.97 2dlpA10 GLY 4 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 2dlpA10 SER 5 H 0.01 0.11 0.13 -0.55 8.46 8.16 2dlpA10 SER 5 HA 0.01 0.23 0.65 -0.75 4.49 4.63 2dlpA10 SER 5 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 2dlpA10 SER 5 HB3 0.00 0.02 0.11 -0.04 3.93 4.03 2dlpA10 SER 6 H 0.01 0.15 -0.72 -0.55 8.46 7.35 2dlpA10 SER 6 HA 0.02 0.05 0.48 -0.75 4.49 4.28 2dlpA10 SER 6 HB2 0.01 0.02 0.06 -0.04 3.95 4.01 2dlpA10 SER 6 HB3 0.02 0.01 -0.05 -0.04 3.93 3.86 2dlpA10 GLY 7 H 0.02 0.20 0.16 -0.55 8.43 8.26 2dlpA10 GLY 7 HA2 0.02 0.00 0.64 -0.51 4.01 4.17 2dlpA10 GLY 7 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 2dlpA10 SER 8 H 0.03 0.07 0.11 -0.55 8.46 8.13 2dlpA10 SER 8 HA 0.10 0.06 0.40 -0.75 4.49 4.30 2dlpA10 SER 8 HB2 0.05 0.01 0.08 -0.04 3.95 4.06 2dlpA10 SER 8 HB3 0.11 -0.09 0.14 -0.04 3.93 4.05 2dlpA10 GLY 9 H 0.19 0.05 0.08 -0.55 8.43 8.20 2dlpA10 GLY 9 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 2dlpA10 GLY 9 HA3 -0.01 0.21 0.59 -0.51 4.01 4.28 2dlpA10 TYR 10 H 0.13 0.19 0.16 -0.55 8.29 8.22 2dlpA10 TYR 10 HA 0.00 0.19 0.92 -0.75 4.56 4.91 2dlpA10 TYR 10 HB2 0.01 -0.05 0.11 -0.04 3.06 3.09 2dlpA10 TYR 10 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.92 2dlpA10 TYR 10 HD2 -0.00 -0.10 -0.13 -0.04 7.15 6.87 2dlpA10 TYR 10 HE2 0.01 -0.00 0.00 -0.04 6.85 6.81 2dlpA10 VAL 11 H 0.01 0.39 0.16 -0.55 8.24 8.24 2dlpA10 VAL 11 HA 0.03 0.09 1.03 -0.75 4.13 4.53 2dlpA10 VAL 11 HB 0.00 0.10 -0.33 -0.04 2.12 1.86 2dlpA10 VAL 11 HG13 0.03 -0.05 -0.33 -0.04 0.97 0.58 2dlpA10 VAL 11 HG23 0.01 0.01 -0.10 -0.04 0.95 0.84 2dlpA10 ILE 12 H -0.01 0.69 0.23 -0.55 8.25 8.61 2dlpA10 ILE 12 HA -0.10 0.04 0.81 -0.75 4.18 4.18 2dlpA10 ILE 12 HB -0.01 -0.03 -0.06 -0.04 1.89 1.75 2dlpA10 ILE 12 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.34 2dlpA10 ILE 12 HG13 -0.05 0.06 -0.15 -0.04 1.21 1.04 2dlpA10 ILE 12 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.76 2dlpA10 ILE 12 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 2dlpA10 ALA 13 H -0.19 0.23 -0.09 -0.55 8.40 7.80 2dlpA10 ALA 13 HA -0.20 0.08 0.59 -0.75 4.34 4.05 2dlpA10 ALA 13 HB3 -0.37 0.03 0.05 -0.04 1.41 1.09 2dlpA10 LEU 14 H 0.04 0.52 0.43 -0.55 8.37 8.82 2dlpA10 LEU 14 HA 0.03 0.12 0.67 -0.75 4.35 4.42 2dlpA10 LEU 14 HB2 0.05 0.15 -0.00 -0.04 1.64 1.80 2dlpA10 LEU 14 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2dlpA10 LEU 14 HG 0.01 -0.08 -0.11 -0.04 1.64 1.42 2dlpA10 LEU 14 HD13 0.02 -0.01 -0.46 -0.04 0.93 0.44 2dlpA10 LEU 14 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 2dlpA10 ARG 15 H 0.16 0.22 0.16 -0.55 8.46 8.45 2dlpA10 ARG 15 HA 0.08 0.18 0.84 -0.75 4.34 4.69 2dlpA10 ARG 15 HB2 0.06 0.01 -0.01 -0.04 1.90 1.92 2dlpA10 ARG 15 HB3 0.06 0.06 -0.07 -0.04 1.80 1.82 2dlpA10 ARG 15 HG2 0.10 0.02 0.02 -0.04 1.67 1.76 2dlpA10 ARG 15 HG3 0.18 -0.01 0.00 -0.04 1.67 1.80 2dlpA10 ARG 15 HD2 0.06 0.01 -0.04 -0.04 3.22 3.22 2dlpA10 ARG 15 HD3 0.14 -0.01 -0.04 -0.04 3.22 3.26 2dlpA10 SER 16 H 0.05 0.16 0.09 -0.55 8.46 8.22 2dlpA10 SER 16 HA 0.05 0.11 0.48 -0.75 4.49 4.38 2dlpA10 SER 16 HB2 -0.10 0.06 0.08 -0.04 3.95 3.95 2dlpA10 SER 16 HB3 0.04 -0.14 0.16 -0.04 3.93 3.96 2dlpA10 TYR 17 H -0.33 0.38 0.23 -0.55 8.29 8.03 2dlpA10 TYR 17 HA -0.23 0.06 0.61 -0.75 4.56 4.24 2dlpA10 TYR 17 HB2 -0.51 0.01 0.12 -0.04 3.06 2.64 2dlpA10 TYR 17 HB3 -1.31 0.02 0.31 -0.04 2.98 1.96 2dlpA10 TYR 17 HD2 -0.17 0.04 -0.02 -0.04 7.15 6.96 2dlpA10 TYR 17 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 2dlpA10 ILE 18 H -0.32 0.31 0.19 -0.55 8.25 7.88 2dlpA10 ILE 18 HA -0.24 0.07 0.74 -0.75 4.18 4.00 2dlpA10 ILE 18 HB -0.18 -0.01 0.12 -0.04 1.89 1.78 2dlpA10 ILE 18 HG12 -0.23 0.04 -0.20 -0.04 1.49 1.05 2dlpA10 ILE 18 HG13 -0.15 -0.01 -0.02 -0.04 1.21 0.98 2dlpA10 ILE 18 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.69 2dlpA10 ILE 18 HD13 -0.39 -0.01 -0.13 -0.04 0.88 0.31 2dlpA10 THR 19 H -0.12 0.18 0.17 -0.55 8.28 7.97 2dlpA10 THR 19 HA -0.13 0.20 0.85 -0.75 4.39 4.56 2dlpA10 THR 19 HB 0.00 -0.12 0.12 -0.04 4.32 4.29 2dlpA10 THR 19 HG23 -0.01 0.05 -0.32 -0.04 1.22 0.90 2dlpA10 ASP 20 H -0.02 0.07 0.17 -0.55 8.40 8.08 2dlpA10 ASP 20 HA -0.01 0.25 0.88 -0.75 4.63 5.00 2dlpA10 ASP 20 HB2 -0.02 0.03 -0.08 -0.04 2.71 2.60 2dlpA10 ASP 20 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2dlpA10 ASN 21 H 0.02 -0.02 0.10 -0.55 8.53 8.09 2dlpA10 ASN 21 HA 0.02 0.24 0.94 -0.75 4.76 5.20 2dlpA10 ASN 21 HB2 0.03 0.01 0.02 -0.04 2.88 2.90 2dlpA10 ASN 21 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.73 2dlpA10 ASN 21 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 2dlpA10 ASN 21 HD22 0.03 0.08 0.07 -0.04 7.74 7.88 2dlpA10 CYS 22 H 0.03 0.10 0.16 -0.55 8.50 8.25 2dlpA10 CYS 22 HA 0.04 0.20 0.53 -0.75 4.58 4.59 2dlpA10 CYS 22 HB2 0.03 0.02 0.10 -0.04 2.97 3.08 2dlpA10 CYS 22 HB3 0.03 -0.07 0.14 -0.04 2.97 3.03 2dlpA10 SER 23 H 0.04 -0.00 0.06 -0.55 8.46 8.02 2dlpA10 SER 23 HA 0.06 0.07 0.35 -0.75 4.49 4.22 2dlpA10 SER 23 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 2dlpA10 SER 23 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 2dlpA10 LEU 24 H 0.10 -0.09 -0.50 -0.55 8.37 7.33 2dlpA10 LEU 24 HA 0.22 0.09 0.69 -0.75 4.35 4.59 2dlpA10 LEU 24 HB2 0.16 -0.07 -0.03 -0.04 1.64 1.66 2dlpA10 LEU 24 HB3 0.29 0.14 0.00 -0.04 1.64 2.04 2dlpA10 LEU 24 HG 0.17 -0.13 -0.03 -0.04 1.64 1.62 2dlpA10 LEU 24 HD13 0.30 -0.01 -0.01 -0.04 0.93 1.16 2dlpA10 LEU 24 HD23 0.40 0.09 -0.03 -0.04 0.89 1.31 2dlpA10 LEU 25 H 0.23 0.58 0.20 -0.55 8.37 8.84 2dlpA10 LEU 25 HA 0.09 0.11 0.61 -0.75 4.35 4.40 2dlpA10 LEU 25 HB2 0.14 -0.14 -0.11 -0.04 1.64 1.48 2dlpA10 LEU 25 HB3 0.26 0.04 -0.15 -0.04 1.64 1.75 2dlpA10 LEU 25 HG 0.23 0.03 -0.49 -0.04 1.64 1.38 2dlpA10 LEU 25 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2dlpA10 LEU 25 HD23 -0.13 0.02 -0.24 -0.04 0.89 0.50 2dlpA10 SER 26 H 0.06 0.14 0.14 -0.55 8.46 8.26 2dlpA10 SER 26 HA -0.09 0.29 0.86 -0.75 4.49 4.80 2dlpA10 SER 26 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 2dlpA10 SER 26 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 2dlpA10 PHE 27 H -0.45 0.50 0.26 -0.55 8.34 8.10 2dlpA10 PHE 27 HA 0.06 0.12 0.75 -0.75 4.62 4.79 2dlpA10 PHE 27 HB2 -0.04 0.03 0.11 -0.04 3.15 3.22 2dlpA10 PHE 27 HB3 -0.08 0.00 -0.22 -0.04 3.06 2.71 2dlpA10 PHE 27 HD2 -0.14 0.10 -0.38 -0.04 7.28 6.82 2dlpA10 PHE 27 HE2 -0.24 0.10 0.02 -0.04 7.38 7.22 2dlpA10 PHE 27 HZ -0.13 -0.02 0.00 -0.04 7.32 7.13 2dlpA10 HIS 28 H 0.42 0.14 0.13 -0.55 8.41 8.56 2dlpA10 HIS 28 HA 0.08 0.12 0.71 -0.75 4.63 4.78 2dlpA10 HIS 28 HB2 0.06 0.02 0.01 -0.04 3.26 3.32 2dlpA10 HIS 28 HB3 0.05 -0.04 0.12 -0.04 3.20 3.29 2dlpA10 HIS 28 HD2 0.01 0.00 -0.00 -0.04 6.97 6.93 2dlpA10 HIS 28 HE1 0.01 0.03 -0.08 -0.04 7.75 7.67 2dlpA10 ARG 29 H 0.19 0.12 0.05 -0.55 8.46 8.26 2dlpA10 ARG 29 HA 0.15 0.12 0.12 -0.75 4.34 3.97 2dlpA10 ARG 29 HB2 0.09 -0.13 -0.05 -0.04 1.90 1.77 2dlpA10 ARG 29 HB3 0.08 -0.02 0.12 -0.04 1.80 1.94 2dlpA10 ARG 29 HG2 0.05 0.01 -0.29 -0.04 1.67 1.40 2dlpA10 ARG 29 HG3 0.06 0.19 -0.33 -0.04 1.67 1.56 2dlpA10 ARG 29 HD2 0.04 -0.08 0.01 -0.04 3.22 3.15 2dlpA10 ARG 29 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2dlpA10 GLY 30 H 0.05 0.30 0.10 -0.55 8.43 8.33 2dlpA10 GLY 30 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 2dlpA10 GLY 30 HA3 0.02 0.19 0.82 -0.51 4.01 4.54 2dlpA10 ASP 31 H 0.07 0.21 -0.45 -0.55 8.40 7.68 2dlpA10 ASP 31 HA 0.00 0.01 0.33 -0.75 4.63 4.22 2dlpA10 ASP 31 HB2 0.12 0.10 0.17 -0.04 2.71 3.05 2dlpA10 ASP 31 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 2dlpA10 LEU 32 H -0.02 0.12 0.28 -0.55 8.37 8.20 2dlpA10 LEU 32 HA -0.07 -0.02 0.46 -0.75 4.35 3.97 2dlpA10 LEU 32 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2dlpA10 LEU 32 HB3 0.02 -0.06 0.17 -0.04 1.64 1.72 2dlpA10 LEU 32 HG 0.14 0.11 -0.28 -0.04 1.64 1.58 2dlpA10 LEU 32 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2dlpA10 LEU 32 HD23 0.22 -0.02 -0.27 -0.04 0.89 0.78 2dlpA10 ILE 33 H -0.19 0.29 0.37 -0.55 8.25 8.17 2dlpA10 ILE 33 HA -0.18 0.09 0.55 -0.75 4.18 3.88 2dlpA10 ILE 33 HB -0.30 0.02 0.06 -0.04 1.89 1.62 2dlpA10 ILE 33 HG12 -0.83 -0.05 -0.13 -0.04 1.49 0.44 2dlpA10 ILE 33 HG13 -0.61 0.19 0.09 -0.04 1.21 0.84 2dlpA10 ILE 33 HG23 -0.32 -0.00 -0.38 -0.04 0.93 0.18 2dlpA10 ILE 33 HD13 -1.23 -0.03 -0.15 -0.04 0.88 -0.57 2dlpA10 LYS 34 H -0.07 0.64 0.37 -0.55 8.42 8.81 2dlpA10 LYS 34 HA -0.28 0.04 0.61 -0.75 4.32 3.95 2dlpA10 LYS 34 HB2 0.03 0.05 0.16 -0.04 1.87 2.07 2dlpA10 LYS 34 HB3 -0.03 -0.12 0.17 -0.04 1.79 1.76 2dlpA10 LYS 34 HG2 -0.20 0.12 -0.05 -0.04 1.46 1.29 2dlpA10 LYS 34 HG3 0.13 -0.03 0.03 -0.04 1.46 1.55 2dlpA10 LYS 34 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 2dlpA10 LYS 34 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.52 2dlpA10 LYS 34 HE2 0.03 0.08 -0.03 -0.04 2.99 3.03 2dlpA10 LYS 34 HE3 0.16 -0.03 -0.01 -0.04 2.99 3.07 2dlpA10 LEU 35 H -0.41 0.22 0.27 -0.55 8.37 7.91 2dlpA10 LEU 35 HA -0.01 0.03 0.51 -0.75 4.35 4.12 2dlpA10 LEU 35 HB2 -0.22 0.17 0.27 -0.04 1.64 1.82 2dlpA10 LEU 35 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 2dlpA10 LEU 35 HG -0.04 -0.04 -0.06 -0.04 1.64 1.46 2dlpA10 LEU 35 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 2dlpA10 LEU 35 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.65 2dlpA10 LEU 36 H 0.07 0.30 0.45 -0.55 8.37 8.64 2dlpA10 LEU 36 HA 0.04 0.16 0.76 -0.75 4.35 4.56 2dlpA10 LEU 36 HB2 0.28 0.02 -0.03 -0.04 1.64 1.87 2dlpA10 LEU 36 HB3 0.19 0.04 -0.03 -0.04 1.64 1.79 2dlpA10 LEU 36 HG 0.00 0.03 0.04 -0.04 1.64 1.67 2dlpA10 LEU 36 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2dlpA10 LEU 36 HD23 0.03 0.01 -0.10 -0.04 0.89 0.80 2dlpA10 PRO 37 HA 0.03 0.09 0.45 -0.51 4.44 4.49 2dlpA10 PRO 37 HB2 0.01 0.00 0.07 -0.04 2.28 2.32 2dlpA10 PRO 37 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2dlpA10 PRO 37 HG2 0.04 -0.01 0.15 -0.04 2.03 2.18 2dlpA10 PRO 37 HG3 0.03 0.02 0.11 -0.04 2.03 2.14 2dlpA10 PRO 37 HD2 0.07 0.04 0.19 -0.04 3.68 3.95 2dlpA10 PRO 37 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2dlpA10 VAL 38 H 0.02 0.25 0.27 -0.55 8.24 8.23 2dlpA10 VAL 38 HA -0.13 0.13 0.88 -0.75 4.13 4.26 2dlpA10 VAL 38 HB -0.16 0.03 -0.08 -0.04 2.12 1.88 2dlpA10 VAL 38 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 2dlpA10 VAL 38 HG23 -0.26 -0.04 -0.09 -0.04 0.95 0.52 2dlpA10 ALA 39 H -0.13 0.11 0.13 -0.55 8.40 7.96 2dlpA10 ALA 39 HA -0.05 0.10 0.46 -0.75 4.34 4.11 2dlpA10 ALA 39 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 2dlpA10 THR 40 H -0.10 0.10 0.09 -0.55 8.28 7.83 2dlpA10 THR 40 HA -0.04 0.24 0.86 -0.75 4.39 4.70 2dlpA10 THR 40 HB -0.05 0.02 -0.11 -0.04 4.32 4.14 2dlpA10 THR 40 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 2dlpA10 LEU 41 H -0.03 0.25 0.15 -0.55 8.37 8.19 2dlpA10 LEU 41 HA -0.05 0.14 0.75 -0.75 4.35 4.43 2dlpA10 LEU 41 HB2 0.01 0.03 -0.06 -0.04 1.64 1.57 2dlpA10 LEU 41 HB3 0.05 0.07 0.00 -0.04 1.64 1.71 2dlpA10 LEU 41 HG -0.01 0.08 -0.33 -0.04 1.64 1.34 2dlpA10 LEU 41 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 2dlpA10 LEU 41 HD23 0.07 -0.06 -0.09 -0.04 0.89 0.77 2dlpA10 GLU 42 H 0.00 0.07 0.08 -0.55 8.60 8.21 2dlpA10 GLU 42 HA -0.01 0.19 0.59 -0.75 4.29 4.31 2dlpA10 GLU 42 HB2 -0.26 -0.07 0.03 -0.04 2.09 1.74 2dlpA10 GLU 42 HB3 0.17 0.08 -0.10 -0.04 1.99 2.10 2dlpA10 GLU 42 HG2 -0.43 0.01 -0.04 -0.04 2.34 1.83 2dlpA10 GLU 42 HG3 -0.12 0.06 -0.01 -0.04 2.34 2.23 2dlpA10 PRO 43 HA 0.06 0.10 0.44 -0.51 4.44 4.53 2dlpA10 PRO 43 HB2 0.06 0.04 0.19 -0.04 2.28 2.53 2dlpA10 PRO 43 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2dlpA10 PRO 43 HG2 0.11 0.03 0.12 -0.04 2.03 2.25 2dlpA10 PRO 43 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 2dlpA10 PRO 43 HD2 0.09 0.06 0.15 -0.04 3.68 3.93 2dlpA10 PRO 43 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 2dlpA10 GLY 44 H 0.09 0.37 0.38 -0.55 8.43 8.72 2dlpA10 GLY 44 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 2dlpA10 GLY 44 HA3 -0.04 0.20 0.92 -0.51 4.01 4.58 2dlpA10 TRP 45 H 0.18 0.32 0.13 -0.55 7.97 8.05 2dlpA10 TRP 45 HA -0.19 0.16 0.98 -0.75 4.62 4.82 2dlpA10 TRP 45 HB2 -0.07 -0.10 0.03 -0.04 3.23 3.05 2dlpA10 TRP 45 HB3 -0.13 0.01 0.07 -0.04 3.23 3.14 2dlpA10 TRP 45 HD1 -0.04 -0.05 -0.53 -0.04 7.22 6.56 2dlpA10 TRP 45 HE1 -0.01 0.03 -0.15 -0.04 10.20 10.03 2dlpA10 TRP 45 HE3 -0.10 -0.02 -0.09 -0.04 7.59 7.34 2dlpA10 TRP 45 HZ2 0.02 0.01 -0.08 -0.04 7.44 7.34 2dlpA10 TRP 45 HZ3 0.01 0.07 -0.46 -0.04 7.13 6.71 2dlpA10 TRP 45 HH2 0.05 0.00 -0.10 -0.04 7.19 7.10 2dlpA10 GLN 46 H -0.15 0.37 0.29 -0.55 8.47 8.43 2dlpA10 GLN 46 HA -0.10 0.12 0.74 -0.75 4.36 4.36 2dlpA10 GLN 46 HB2 -1.86 0.05 -0.12 -0.04 2.15 0.17 2dlpA10 GLN 46 HB3 -0.35 0.02 -0.13 -0.04 2.02 1.52 2dlpA10 GLN 46 HG2 -0.11 0.11 0.04 -0.04 2.40 2.40 2dlpA10 GLN 46 HG3 -0.26 -0.09 -0.46 -0.04 2.39 1.54 2dlpA10 GLN 46 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 2dlpA10 GLN 46 HE22 0.07 -0.02 -0.12 -0.04 7.69 7.58 2dlpA10 PHE 47 H 0.13 0.22 0.14 -0.55 8.34 8.28 2dlpA10 PHE 47 HA 0.14 0.33 1.12 -0.75 4.62 5.45 2dlpA10 PHE 47 HB2 0.02 -0.06 -0.03 -0.04 3.15 3.04 2dlpA10 PHE 47 HB3 0.02 0.01 0.12 -0.04 3.06 3.16 2dlpA10 PHE 47 HD2 0.03 -0.02 -0.22 -0.04 7.28 7.03 2dlpA10 PHE 47 HE2 0.03 -0.00 -0.15 -0.04 7.38 7.22 2dlpA10 PHE 47 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.22 2dlpA10 GLY 48 H -0.25 0.40 0.24 -0.55 8.43 8.28 2dlpA10 GLY 48 HA2 -0.08 0.03 0.53 -0.51 4.01 3.98 2dlpA10 GLY 48 HA3 0.02 0.17 0.35 -0.51 4.01 4.03 2dlpA10 SER 49 H -0.07 0.56 0.26 -0.55 8.46 8.66 2dlpA10 SER 49 HA -0.08 0.36 1.09 -0.75 4.49 5.10 2dlpA10 SER 49 HB2 -0.04 0.04 -0.23 -0.04 3.95 3.67 2dlpA10 SER 49 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 2dlpA10 ALA 50 H -0.03 0.32 0.13 -0.55 8.40 8.28 2dlpA10 ALA 50 HA -0.06 0.29 0.85 -0.75 4.34 4.67 2dlpA10 ALA 50 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 2dlpA10 GLY 51 H -0.00 0.16 -0.28 -0.55 8.43 7.76 2dlpA10 GLY 51 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2dlpA10 GLY 51 HA3 0.03 0.17 0.72 -0.51 4.01 4.42 2dlpA10 GLY 52 H 0.01 0.00 0.09 -0.55 8.43 7.99 2dlpA10 GLY 52 HA2 0.01 0.12 0.48 -0.51 4.01 4.11 2dlpA10 GLY 52 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 2dlpA10 ARG 53 H 0.02 -0.03 0.18 -0.55 8.46 8.07 2dlpA10 ARG 53 HA 0.01 0.23 0.88 -0.75 4.34 4.71 2dlpA10 ARG 53 HB2 0.02 0.04 0.04 -0.04 1.90 1.96 2dlpA10 ARG 53 HB3 0.02 -0.04 0.10 -0.04 1.80 1.85 2dlpA10 ARG 53 HG2 0.01 -0.04 -0.44 -0.04 1.67 1.16 2dlpA10 ARG 53 HG3 0.02 -0.01 -0.00 -0.04 1.67 1.63 2dlpA10 ARG 53 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2dlpA10 ARG 53 HD3 0.04 0.16 -0.07 -0.04 3.22 3.31 2dlpA10 SER 54 H -0.00 0.18 0.15 -0.55 8.46 8.24 2dlpA10 SER 54 HA -0.19 0.37 1.12 -0.75 4.49 5.04 2dlpA10 SER 54 HB2 -0.74 0.05 -0.04 -0.04 3.95 3.18 2dlpA10 SER 54 HB3 -0.11 -0.04 -0.14 -0.04 3.93 3.60 2dlpA10 GLY 55 H -0.14 0.26 0.23 -0.55 8.43 8.24 2dlpA10 GLY 55 HA2 0.05 0.25 0.88 -0.51 4.01 4.69 2dlpA10 GLY 55 HA3 0.07 0.04 0.09 -0.51 4.01 3.71 2dlpA10 LEU 56 H 0.18 0.48 0.46 -0.55 8.37 8.95 2dlpA10 LEU 56 HA 0.29 0.30 1.08 -0.75 4.35 5.28 2dlpA10 LEU 56 HB2 0.14 -0.00 0.07 -0.04 1.64 1.80 2dlpA10 LEU 56 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.79 2dlpA10 LEU 56 HG -0.15 -0.05 -0.04 -0.04 1.64 1.37 2dlpA10 LEU 56 HD13 0.19 -0.00 -0.04 -0.04 0.93 1.04 2dlpA10 LEU 56 HD23 0.22 0.03 -0.24 -0.04 0.89 0.86 2dlpA10 PHE 57 H 0.18 0.45 0.35 -0.55 8.34 8.77 2dlpA10 PHE 57 HA -0.13 0.13 0.74 -0.75 4.62 4.60 2dlpA10 PHE 57 HB2 -0.13 0.05 0.07 -0.04 3.15 3.10 2dlpA10 PHE 57 HB3 0.07 0.02 -0.19 -0.04 3.06 2.92 2dlpA10 PHE 57 HD2 -0.00 0.08 -0.23 -0.04 7.28 7.09 2dlpA10 PHE 57 HE2 -0.07 -0.05 -0.34 -0.04 7.38 6.89 2dlpA10 PHE 57 HZ -0.07 0.01 -0.27 -0.04 7.32 6.96 2dlpA10 PRO 58 HA -0.98 0.18 0.58 -0.51 4.44 3.70 2dlpA10 PRO 58 HB2 -0.32 -0.08 0.01 -0.04 2.28 1.85 2dlpA10 PRO 58 HB3 -0.71 0.08 0.11 -0.04 2.02 1.46 2dlpA10 PRO 58 HG2 -0.23 -0.02 0.11 -0.04 2.03 1.84 2dlpA10 PRO 58 HG3 -0.27 0.08 0.07 -0.04 2.03 1.87 2dlpA10 PRO 58 HD2 -0.59 0.15 0.25 -0.04 3.68 3.44 2dlpA10 PRO 58 HD3 -0.60 0.14 0.17 -0.04 3.65 3.32 2dlpA10 ALA 59 H -0.37 0.66 0.20 -0.55 8.40 8.34 2dlpA10 ALA 59 HA -0.05 0.13 0.54 -0.75 4.34 4.20 2dlpA10 ALA 59 HB3 -0.11 0.01 -0.06 -0.04 1.41 1.21 2dlpA10 ASP 60 H -0.11 0.14 -0.79 -0.55 8.40 7.10 2dlpA10 ASP 60 HA -0.03 0.27 0.88 -0.75 4.63 4.99 2dlpA10 ASP 60 HB2 -0.10 -0.04 -0.02 -0.04 2.71 2.50 2dlpA10 ASP 60 HB3 -0.04 0.01 0.13 -0.04 2.70 2.76 2dlpA10 ILE 61 H 0.02 0.19 -0.05 -0.55 8.25 7.86 2dlpA10 ILE 61 HA 0.04 0.23 0.80 -0.75 4.18 4.50 2dlpA10 ILE 61 HB 0.12 -0.05 0.17 -0.04 1.89 2.08 2dlpA10 ILE 61 HG12 0.09 0.17 0.01 -0.04 1.49 1.72 2dlpA10 ILE 61 HG13 0.21 -0.05 -0.13 -0.04 1.21 1.20 2dlpA10 ILE 61 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.73 2dlpA10 ILE 61 HD13 0.15 -0.00 0.01 -0.04 0.88 1.00 2dlpA10 VAL 62 H 0.03 0.19 -0.12 -0.55 8.24 7.79 2dlpA10 VAL 62 HA -0.01 0.05 0.94 -0.75 4.13 4.36 2dlpA10 VAL 62 HB -0.05 0.14 -0.23 -0.04 2.12 1.93 2dlpA10 VAL 62 HG13 -0.05 0.04 -0.37 -0.04 0.97 0.55 2dlpA10 VAL 62 HG23 0.14 -0.02 -0.17 -0.04 0.95 0.85 2dlpA10 GLN 63 H -0.01 0.55 0.20 -0.55 8.47 8.67 2dlpA10 GLN 63 HA 0.01 0.21 0.93 -0.75 4.36 4.75 2dlpA10 GLN 63 HB2 0.01 0.06 0.08 -0.04 2.15 2.25 2dlpA10 GLN 63 HB3 0.01 -0.05 -0.07 -0.04 2.02 1.86 2dlpA10 GLN 63 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.27 2dlpA10 GLN 63 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.20 2dlpA10 GLN 63 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 2dlpA10 GLN 63 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 2dlpA10 PRO 64 HA 0.03 0.09 0.53 -0.51 4.44 4.58 2dlpA10 PRO 64 HB2 0.02 0.01 -0.03 -0.04 2.28 2.25 2dlpA10 PRO 64 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2dlpA10 PRO 64 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 2dlpA10 PRO 64 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dlpA10 PRO 64 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2dlpA10 PRO 64 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 2dlpA10 ALA 65 H 0.05 0.62 0.37 -0.55 8.40 8.90 2dlpA10 ALA 65 HA 0.02 0.07 0.70 -0.75 4.34 4.37 2dlpA10 ALA 65 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2dlpA10 ALA 66 H 0.02 0.12 0.08 -0.55 8.40 8.07 2dlpA10 ALA 66 HA 0.03 -0.06 0.38 -0.75 4.34 3.94 2dlpA10 ALA 66 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2dlpA10 ALA 67 H 0.05 -0.01 0.24 -0.55 8.40 8.13 2dlpA10 ALA 67 HA -0.16 0.10 0.39 -0.75 4.34 3.92 2dlpA10 ALA 67 HB3 0.08 -0.03 0.11 -0.04 1.41 1.53 2dlpA10 PRO 68 HA -0.07 0.13 0.41 -0.51 4.44 4.40 2dlpA10 PRO 68 HB2 -0.12 0.01 -0.02 -0.04 2.28 2.10 2dlpA10 PRO 68 HB3 -0.16 0.05 0.09 -0.04 2.02 1.97 2dlpA10 PRO 68 HG2 -0.39 -0.04 0.10 -0.04 2.03 1.66 2dlpA10 PRO 68 HG3 -0.48 0.07 0.07 -0.04 2.03 1.64 2dlpA10 PRO 68 HD2 -1.03 0.04 0.21 -0.04 3.68 2.86 2dlpA10 PRO 68 HD3 -0.59 0.20 0.15 -0.04 3.65 3.37 2dlpA10 ASP 69 H -0.13 0.08 -0.12 -0.55 8.40 7.68 2dlpA10 ASP 69 HA 0.03 0.03 0.32 -0.75 4.63 4.26 2dlpA10 ASP 69 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 2dlpA10 ASP 69 HB3 0.04 0.04 -0.01 -0.04 2.70 2.73 2dlpA10 PHE 70 H 0.17 0.20 0.36 -0.55 8.34 8.52 2dlpA10 PHE 70 HA 0.00 0.02 0.37 -0.75 4.62 4.26 2dlpA10 PHE 70 HB2 -0.00 0.07 0.18 -0.04 3.15 3.35 2dlpA10 PHE 70 HB3 0.01 -0.07 0.18 -0.04 3.06 3.14 2dlpA10 PHE 70 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.23 2dlpA10 PHE 70 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.31 2dlpA10 PHE 70 HZ 0.03 -0.05 -0.01 -0.04 7.32 7.25 2dlpA10 SER 71 H -0.15 0.12 0.24 -0.55 8.46 8.12 2dlpA10 SER 71 HA -0.11 0.08 0.58 -0.75 4.49 4.28 2dlpA10 SER 71 HB2 -0.07 0.00 0.07 -0.04 3.95 3.92 2dlpA10 SER 71 HB3 -0.05 0.04 0.08 -0.04 3.93 3.96 2dlpA10 PHE 72 H 0.01 0.10 0.14 -0.55 8.34 8.03 2dlpA10 PHE 72 HA -0.30 0.12 0.59 -0.75 4.62 4.27 2dlpA10 PHE 72 HB2 -0.11 0.03 0.05 -0.04 3.15 3.09 2dlpA10 PHE 72 HB3 -0.09 -0.03 0.06 -0.04 3.06 2.96 2dlpA10 PHE 72 HD2 -0.06 -0.03 -0.07 -0.04 7.28 7.09 2dlpA10 PHE 72 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2dlpA10 PHE 72 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 2dlpA10 SER 73 H -0.69 0.19 0.11 -0.55 8.46 7.52 2dlpA10 SER 73 HA -0.33 0.12 0.82 -0.75 4.49 4.35 2dlpA10 SER 73 HB2 -0.21 -0.05 0.02 -0.04 3.95 3.66 2dlpA10 SER 73 HB3 -0.22 0.07 0.02 -0.04 3.93 3.76 2dlpA10 LYS 74 H -0.27 0.19 0.12 -0.55 8.42 7.90 2dlpA10 LYS 74 HA -0.23 0.08 0.28 -0.75 4.32 3.70 2dlpA10 LYS 74 HB2 -0.10 0.04 0.15 -0.04 1.87 1.91 2dlpA10 LYS 74 HB3 -0.10 -0.12 0.06 -0.04 1.79 1.60 2dlpA10 LYS 74 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 2dlpA10 LYS 74 HG3 -0.02 0.02 0.02 -0.04 1.46 1.45 2dlpA10 LYS 74 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 2dlpA10 LYS 74 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2dlpA10 LYS 74 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2dlpA10 LYS 74 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2dlpA10 GLU 75 H -0.16 0.01 -0.22 -0.55 8.60 7.68 2dlpA10 GLU 75 HA -0.08 -0.02 0.21 -0.75 4.29 3.65 2dlpA10 GLU 75 HB2 -0.17 0.12 -0.30 -0.04 2.09 1.71 2dlpA10 GLU 75 HB3 -0.06 0.14 0.31 -0.04 1.99 2.34 2dlpA10 GLU 75 HG2 -0.02 -0.00 0.06 -0.04 2.34 2.33 2dlpA10 GLU 75 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2dlpA10 GLN 76 H -0.05 0.02 -0.11 -0.55 8.47 7.78 2dlpA10 GLN 76 HA -0.02 0.18 0.84 -0.75 4.36 4.60 2dlpA10 GLN 76 HB2 -0.02 -0.04 -0.09 -0.04 2.15 1.95 2dlpA10 GLN 76 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2dlpA10 GLN 76 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.29 2dlpA10 GLN 76 HG3 -0.01 0.10 -0.08 -0.04 2.39 2.37 2dlpA10 GLN 76 HE21 -0.00 -0.06 0.10 -0.04 6.97 6.97 2dlpA10 GLN 76 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 2dlpA10 ARG 77 H -0.01 0.17 0.09 -0.55 8.46 8.16 2dlpA10 ARG 77 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 2dlpA10 ARG 77 HB2 -0.00 0.01 0.12 -0.04 1.90 1.99 2dlpA10 ARG 77 HB3 -0.00 -0.01 0.03 -0.04 1.80 1.77 2dlpA10 ARG 77 HG2 -0.00 0.05 -0.16 -0.04 1.67 1.51 2dlpA10 ARG 77 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 2dlpA10 ARG 77 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2dlpA10 ARG 77 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2dlpA10 SER 78 H -0.01 0.09 0.18 -0.55 8.46 8.18 2dlpA10 SER 78 HA -0.01 0.13 0.88 -0.75 4.49 4.74 2dlpA10 SER 78 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 2dlpA10 SER 78 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 2dlpA10 GLY 79 H -0.01 0.09 0.14 -0.55 8.43 8.10 2dlpA10 GLY 79 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2dlpA10 GLY 79 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2dlpA10 SER 80 H -0.00 0.01 0.17 -0.55 8.46 8.09 2dlpA10 SER 80 HA -0.00 0.16 0.62 -0.75 4.49 4.51 2dlpA10 SER 80 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 2dlpA10 SER 80 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2dlpA10 GLY 81 H -0.00 0.13 0.18 -0.55 8.43 8.19 2dlpA10 GLY 81 HA2 -0.00 0.20 0.90 -0.51 4.01 4.60 2dlpA10 GLY 81 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 2dlpA10 PRO 82 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2dlpA10 PRO 82 HB2 -0.00 0.00 -0.05 -0.04 2.28 2.19 2dlpA10 PRO 82 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2dlpA10 PRO 82 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 2dlpA10 PRO 82 HG3 -0.00 0.05 0.05 -0.04 2.03 2.10 2dlpA10 PRO 82 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2dlpA10 PRO 82 HD3 -0.00 0.16 0.18 -0.04 3.65 3.94 2dlpA10 SER 83 H -0.00 0.17 0.09 -0.55 8.46 8.17 2dlpA10 SER 83 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2dlpA10 SER 83 HB2 -0.00 0.10 -0.08 -0.04 3.95 3.93 2dlpA10 SER 83 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.04 2dlpA10 SER 84 H -0.00 0.24 -0.03 -0.55 8.46 8.12 2dlpA10 SER 84 HA -0.00 0.15 0.75 -0.75 4.49 4.64 2dlpA10 SER 84 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 2dlpA10 SER 84 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 2dlpA10 GLY 85 H -0.00 0.32 -0.11 -0.55 8.43 8.09 2dlpA10 GLY 85 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 2dlpA10 GLY 85 HA3 -0.00 0.11 0.19 -0.51 4.01 3.80