============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 40 0.900 38.881 186.489 97.836 -99.200 -91.000 TRP 54 1.040 36.009 190.589 106.876 -99.200 -91.000 TRP6 54 1.020 37.863 189.834 105.642 -99.200 -91.000 TYR 68 0.840 29.391 202.039 93.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dllU1 THR 8 HA -0.03 -0.21 0.17 -0.75 4.39 3.56 3dllU1 THR 8 HB -0.06 0.01 0.01 -0.04 4.32 4.24 3dllU1 THR 8 HG23 -0.09 -0.01 0.03 -0.04 1.22 1.11 3dllU1 GLY 9 H 0.06 0.04 -0.07 -0.55 8.43 7.92 3dllU1 GLY 9 HA2 0.22 -0.04 0.25 -0.51 4.01 3.93 3dllU1 GLY 9 HA3 0.11 0.05 0.18 -0.51 4.01 3.84 3dllU1 LYS 10 H 0.15 0.22 0.08 -0.55 8.42 8.32 3dllU1 LYS 10 HA 0.07 0.04 0.27 -0.75 4.32 3.94 3dllU1 LYS 10 HB2 0.09 0.09 0.15 -0.04 1.87 2.15 3dllU1 LYS 10 HB3 0.07 -0.11 0.17 -0.04 1.79 1.88 3dllU1 LYS 10 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.33 3dllU1 LYS 10 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.39 3dllU1 LYS 10 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 3dllU1 LYS 10 HD3 0.02 0.17 -0.49 -0.04 1.68 1.34 3dllU1 LYS 10 HE2 0.00 -0.03 -0.09 -0.04 2.99 2.83 3dllU1 LYS 10 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.81 3dllU1 LYS 11 H 0.03 0.01 -0.23 -0.55 8.42 7.67 3dllU1 LYS 11 HA -0.00 0.12 0.89 -0.75 4.32 4.57 3dllU1 LYS 11 HB2 -0.02 -0.05 0.04 -0.04 1.87 1.80 3dllU1 LYS 11 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 3dllU1 LYS 11 HG2 -0.05 -0.00 -0.02 -0.04 1.46 1.35 3dllU1 LYS 11 HG3 -0.02 0.03 0.03 -0.04 1.46 1.47 3dllU1 LYS 11 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 3dllU1 LYS 11 HD3 -0.17 -0.02 -0.01 -0.04 1.68 1.44 3dllU1 LYS 11 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 3dllU1 LYS 11 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3dllU1 ASN 12 H -0.01 0.10 0.05 -0.55 8.53 8.13 3dllU1 ASN 12 HA -0.01 -0.08 0.38 -0.75 4.76 4.30 3dllU1 ASN 12 HB2 -0.03 0.08 0.26 -0.04 2.88 3.15 3dllU1 ASN 12 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.76 3dllU1 ASN 12 HD21 -0.05 0.01 -0.17 -0.04 7.03 6.77 3dllU1 ASN 12 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 3dllU1 LEU 13 H -0.00 -0.00 0.07 -0.55 8.37 7.89 3dllU1 LEU 13 HA 0.01 0.04 0.19 -0.75 4.35 3.83 3dllU1 LEU 13 HB2 -0.00 -0.04 0.11 -0.04 1.64 1.67 3dllU1 LEU 13 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 3dllU1 LEU 13 HG -0.01 -0.17 0.14 -0.04 1.64 1.55 3dllU1 LEU 13 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3dllU1 LEU 13 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 3dllU1 VAL 14 H 0.01 0.09 0.14 -0.55 8.24 7.92 3dllU1 VAL 14 HA 0.01 0.30 0.88 -0.75 4.13 4.56 3dllU1 VAL 14 HB 0.18 -0.19 0.21 -0.04 2.12 2.28 3dllU1 VAL 14 HG13 0.02 0.04 -0.16 -0.04 0.97 0.83 3dllU1 VAL 14 HG23 0.09 -0.06 0.01 -0.04 0.95 0.95 3dllU1 VAL 15 H 0.45 -0.01 0.08 -0.55 8.24 8.21 3dllU1 VAL 15 HA 0.19 -0.07 0.07 -0.75 4.13 3.57 3dllU1 VAL 15 HB -0.03 -0.02 0.16 -0.04 2.12 2.18 3dllU1 VAL 15 HG13 -0.10 -0.04 -0.07 -0.04 0.97 0.72 3dllU1 VAL 15 HG23 -0.02 0.07 -0.09 -0.04 0.95 0.86 3dllU1 ASN 16 H 0.01 -0.00 0.08 -0.55 8.53 8.07 3dllU1 ASN 16 HA 0.00 -0.04 0.43 -0.75 4.76 4.40 3dllU1 ASN 16 HB2 0.02 0.32 0.41 -0.04 2.88 3.59 3dllU1 ASN 16 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 3dllU1 ASN 16 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 3dllU1 ASN 16 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.69 3dllU1 SER 17 H 0.00 0.21 0.21 -0.55 8.46 8.34 3dllU1 SER 17 HA 0.01 0.10 0.50 -0.75 4.49 4.35 3dllU1 SER 17 HB2 0.01 0.22 -0.16 -0.04 3.95 3.97 3dllU1 SER 17 HB3 0.02 -0.16 0.04 -0.04 3.93 3.78 3dllU1 VAL 18 H 0.01 0.10 0.08 -0.55 8.24 7.89 3dllU1 VAL 18 HA 0.00 0.23 0.92 -0.75 4.13 4.53 3dllU1 VAL 18 HB 0.00 -0.25 0.25 -0.04 2.12 2.08 3dllU1 VAL 18 HG13 0.00 0.01 -0.05 -0.04 0.97 0.90 3dllU1 VAL 18 HG23 0.01 0.09 -0.00 -0.04 0.95 1.01 3dllU1 ILE 19 H 0.00 0.11 0.13 -0.55 8.25 7.95 3dllU1 ILE 19 HA 0.00 0.05 0.74 -0.75 4.18 4.22 3dllU1 ILE 19 HB 0.00 -0.13 -0.11 -0.04 1.89 1.60 3dllU1 ILE 19 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 3dllU1 ILE 19 HG13 0.00 0.00 -0.66 -0.04 1.21 0.51 3dllU1 ILE 19 HG23 -0.00 0.05 -0.03 -0.04 0.93 0.91 3dllU1 ILE 19 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3dllU1 ARG 20 H 0.00 0.05 0.09 -0.55 8.46 8.05 3dllU1 ARG 20 HA 0.00 0.20 0.81 -0.75 4.34 4.59 3dllU1 ARG 20 HB2 0.00 0.10 -0.21 -0.04 1.90 1.75 3dllU1 ARG 20 HB3 0.00 -0.06 0.07 -0.04 1.80 1.76 3dllU1 ARG 20 HG2 0.00 -0.05 -0.32 -0.04 1.67 1.26 3dllU1 ARG 20 HG3 0.00 0.06 -0.06 -0.04 1.67 1.63 3dllU1 ARG 20 HD2 0.00 0.05 -0.06 -0.04 3.22 3.17 3dllU1 ARG 20 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 3dllU1 ARG 21 H 0.00 0.32 0.10 -0.55 8.46 8.32 3dllU1 ARG 21 HA 0.00 -0.03 1.06 -0.75 4.34 4.61 3dllU1 ARG 21 HB2 0.00 0.08 0.17 -0.04 1.90 2.11 3dllU1 ARG 21 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 3dllU1 ARG 21 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.51 3dllU1 ARG 21 HG3 0.00 -0.05 -0.26 -0.04 1.67 1.32 3dllU1 ARG 21 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 3dllU1 ARG 21 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3dllU1 GLY 22 H 0.00 0.12 0.04 -0.55 8.43 8.05 3dllU1 GLY 22 HA2 0.00 0.23 0.92 -0.51 4.01 4.65 3dllU1 GLY 22 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 3dllU1 LYS 23 H 0.00 0.19 -0.05 -0.55 8.42 8.00 3dllU1 LYS 23 HA 0.00 -0.08 0.68 -0.75 4.32 4.16 3dllU1 LYS 23 HB2 0.00 -0.08 -0.09 -0.04 1.87 1.66 3dllU1 LYS 23 HB3 0.00 0.29 -0.19 -0.04 1.79 1.85 3dllU1 LYS 23 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 3dllU1 LYS 23 HG3 0.00 -0.11 -0.05 -0.04 1.46 1.26 3dllU1 LYS 23 HD2 0.00 0.04 -0.06 -0.04 1.69 1.64 3dllU1 LYS 23 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3dllU1 LYS 23 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 3dllU1 LYS 23 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 3dllU1 ALA 24 H 0.00 0.69 0.24 -0.55 8.40 8.79 3dllU1 ALA 24 HA 0.00 0.12 0.89 -0.75 4.34 4.60 3dllU1 ALA 24 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 3dllU1 ARG 25 H 0.00 0.19 0.17 -0.55 8.46 8.26 3dllU1 ARG 25 HA 0.00 0.05 0.37 -0.75 4.34 4.01 3dllU1 ARG 25 HB2 0.00 0.08 0.28 -0.04 1.90 2.22 3dllU1 ARG 25 HB3 0.00 0.04 0.24 -0.04 1.80 2.04 3dllU1 ARG 25 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 3dllU1 ARG 25 HG3 0.00 -0.07 -0.37 -0.04 1.67 1.19 3dllU1 ARG 25 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 3dllU1 ARG 25 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3dllU1 ALA 26 H 0.00 -0.13 -0.49 -0.55 8.40 7.23 3dllU1 ALA 26 HA 0.00 0.03 0.15 -0.75 4.34 3.76 3dllU1 ALA 26 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.32 3dllU1 ASP 27 H 0.00 0.04 0.01 -0.55 8.40 7.90 3dllU1 ASP 27 HA 0.00 -0.05 0.34 -0.75 4.63 4.17 3dllU1 ASP 27 HB2 0.00 0.13 -0.24 -0.04 2.71 2.56 3dllU1 ASP 27 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 3dllU1 GLY 28 H 0.00 0.21 0.18 -0.55 8.43 8.28 3dllU1 GLY 28 HA2 0.00 0.15 0.29 -0.51 4.01 3.94 3dllU1 GLY 28 HA3 0.00 0.16 0.74 -0.51 4.01 4.40 3dllU1 GLY 29 H 0.00 0.22 0.18 -0.55 8.43 8.28 3dllU1 GLY 29 HA2 0.00 0.07 0.41 -0.51 4.01 3.99 3dllU1 GLY 29 HA3 0.00 0.14 0.36 -0.51 4.01 4.01 3dllU1 VAL 30 H 0.00 0.20 0.39 -0.55 8.24 8.28 3dllU1 VAL 30 HA 0.00 -0.01 0.35 -0.75 4.13 3.71 3dllU1 VAL 30 HB 0.00 0.12 0.00 -0.04 2.12 2.20 3dllU1 VAL 30 HG13 0.00 -0.00 0.09 -0.04 0.97 1.02 3dllU1 VAL 30 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 3dllU1 GLY 31 H 0.00 -0.14 -1.02 -0.55 8.43 6.72 3dllU1 GLY 31 HA2 0.00 -0.14 0.06 -0.51 4.01 3.42 3dllU1 GLY 31 HA3 0.00 0.22 0.75 -0.51 4.01 4.47 3dllU1 ARG 32 H 0.00 -0.35 -0.65 -0.55 8.46 6.91 3dllU1 ARG 32 HA 0.00 0.06 0.35 -0.75 4.34 4.00 3dllU1 ARG 32 HB2 0.00 0.13 0.20 -0.04 1.90 2.19 3dllU1 ARG 32 HB3 0.00 -0.42 0.40 -0.04 1.80 1.74 3dllU1 ARG 32 HG2 0.00 -0.12 0.15 -0.04 1.67 1.66 3dllU1 ARG 32 HG3 0.00 0.54 0.29 -0.04 1.67 2.46 3dllU1 ARG 32 HD2 0.00 -0.54 -0.60 -0.04 3.22 2.04 3dllU1 ARG 32 HD3 0.00 0.42 -0.43 -0.04 3.22 3.16 3dllU1 LYS 33 H 0.00 0.19 0.09 -0.55 8.42 8.15 3dllU1 LYS 33 HA 0.00 0.14 0.71 -0.75 4.32 4.42 3dllU1 LYS 33 HB2 0.00 0.11 0.02 -0.04 1.87 1.95 3dllU1 LYS 33 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 3dllU1 LYS 33 HG2 0.00 0.01 0.12 -0.04 1.46 1.55 3dllU1 LYS 33 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 3dllU1 LYS 33 HD2 0.00 0.05 -0.04 -0.04 1.69 1.67 3dllU1 LYS 33 HD3 0.00 -0.13 -0.49 -0.04 1.68 1.02 3dllU1 LYS 33 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 3dllU1 LYS 33 HE3 0.00 0.04 0.02 -0.04 2.99 3.00 3dllU1 THR 34 H 0.00 -0.16 -0.56 -0.55 8.28 7.01 3dllU1 THR 34 HA 0.00 -0.02 0.03 -0.75 4.39 3.65 3dllU1 THR 34 HB 0.00 0.47 0.59 -0.04 4.32 5.34 3dllU1 THR 34 HG23 0.00 -0.10 -0.17 -0.04 1.22 0.92 3dllU1 THR 35 H 0.00 0.11 0.01 -0.55 8.28 7.86 3dllU1 THR 35 HA 0.00 0.23 0.48 -0.75 4.39 4.35 3dllU1 THR 35 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 3dllU1 THR 35 HG23 0.00 0.02 -0.24 -0.04 1.22 0.96 3dllU1 GLY 36 H 0.00 0.36 0.15 -0.55 8.43 8.40 3dllU1 GLY 36 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 3dllU1 GLY 36 HA3 0.00 0.04 0.32 -0.51 4.01 3.85 3dllU1 ILE 37 H 0.00 0.19 0.19 -0.55 8.25 8.08 3dllU1 ILE 37 HA 0.00 0.07 0.93 -0.75 4.18 4.43 3dllU1 ILE 37 HB 0.00 0.04 -0.11 -0.04 1.89 1.78 3dllU1 ILE 37 HG12 0.00 0.02 0.11 -0.04 1.49 1.58 3dllU1 ILE 37 HG13 0.00 0.03 -0.00 -0.04 1.21 1.19 3dllU1 ILE 37 HG23 0.00 -0.05 -0.01 -0.04 0.93 0.83 3dllU1 ILE 37 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 3dllU1 THR 38 H 0.00 -0.13 0.15 -0.55 8.28 7.74 3dllU1 THR 38 HA -0.00 0.15 0.46 -0.75 4.39 4.24 3dllU1 THR 38 HB 0.00 0.02 0.17 -0.04 4.32 4.47 3dllU1 THR 38 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.96 3dllU1 LYS 39 H 0.00 -0.21 0.10 -0.55 8.42 7.76 3dllU1 LYS 39 HA -0.00 0.30 0.82 -0.75 4.32 4.69 3dllU1 LYS 39 HB2 0.00 -0.22 0.33 -0.04 1.87 1.94 3dllU1 LYS 39 HB3 0.00 0.37 0.37 -0.04 1.79 2.49 3dllU1 LYS 39 HG2 0.00 0.18 -0.02 -0.04 1.46 1.58 3dllU1 LYS 39 HG3 0.00 0.04 0.12 -0.04 1.46 1.57 3dllU1 LYS 39 HD2 0.00 -0.15 -1.10 -0.04 1.69 0.41 3dllU1 LYS 39 HD3 0.00 0.08 -0.19 -0.04 1.68 1.53 3dllU1 LYS 39 HE2 0.00 -0.02 -0.28 -0.04 2.99 2.65 3dllU1 LYS 39 HE3 0.00 0.02 -0.24 -0.04 2.99 2.73 3dllU1 ARG 40 H 0.00 0.04 0.22 -0.55 8.46 8.17 3dllU1 ARG 40 HA -0.00 -0.08 0.38 -0.75 4.34 3.88 3dllU1 ARG 40 HB2 -0.00 -0.08 -0.02 -0.04 1.90 1.75 3dllU1 ARG 40 HB3 -0.00 0.16 -0.28 -0.04 1.80 1.63 3dllU1 ARG 40 HG2 -0.00 0.08 -0.08 -0.04 1.67 1.63 3dllU1 ARG 40 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 3dllU1 ARG 40 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 3dllU1 ARG 40 HD3 -0.00 0.08 0.02 -0.04 3.22 3.27 3dllU1 VAL 41 H -0.00 -0.12 0.05 -0.55 8.24 7.62 3dllU1 VAL 41 HA -0.00 0.25 0.76 -0.75 4.13 4.39 3dllU1 VAL 41 HB -0.00 0.06 0.11 -0.04 2.12 2.25 3dllU1 VAL 41 HG13 -0.00 0.00 -0.34 -0.04 0.97 0.60 3dllU1 VAL 41 HG23 -0.00 -0.26 0.19 -0.04 0.95 0.84 3dllU1 GLN 42 H -0.00 0.21 0.21 -0.55 8.47 8.34 3dllU1 GLN 42 HA -0.00 -0.05 0.45 -0.75 4.36 4.00 3dllU1 GLN 42 HB2 -0.00 0.10 -0.50 -0.04 2.15 1.70 3dllU1 GLN 42 HB3 -0.00 -0.01 -0.13 -0.04 2.02 1.83 3dllU1 GLN 42 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 3dllU1 GLN 42 HG3 -0.00 -0.11 0.05 -0.04 2.39 2.28 3dllU1 GLN 42 HE21 -0.00 -0.11 0.05 -0.04 6.97 6.87 3dllU1 GLN 42 HE22 -0.00 0.53 0.29 -0.04 7.69 8.47 3dllU1 ARG 43 H -0.00 1.05 0.44 -0.55 8.46 9.40 3dllU1 ARG 43 HA -0.00 0.08 0.63 -0.75 4.34 4.29 3dllU1 ARG 43 HB2 0.00 0.06 -0.11 -0.04 1.90 1.81 3dllU1 ARG 43 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 3dllU1 ARG 43 HG2 0.00 0.18 -0.72 -0.04 1.67 1.09 3dllU1 ARG 43 HG3 0.00 -0.05 -0.64 -0.04 1.67 0.94 3dllU1 ARG 43 HD2 0.00 -0.11 -0.14 -0.04 3.22 2.92 3dllU1 ARG 43 HD3 0.00 0.04 -0.09 -0.04 3.22 3.13 3dllU1 ALA 44 H -0.01 0.10 0.05 -0.55 8.40 8.00 3dllU1 ALA 44 HA -0.00 0.17 0.81 -0.75 4.34 4.57 3dllU1 ALA 44 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.42 3dllU1 ASN 45 H -0.03 0.19 0.17 -0.55 8.53 8.31 3dllU1 ASN 45 HA -0.05 0.09 0.37 -0.75 4.76 4.41 3dllU1 ASN 45 HB2 0.05 0.08 -0.74 -0.04 2.88 2.23 3dllU1 ASN 45 HB3 0.08 -0.11 -0.11 -0.04 2.79 2.61 3dllU1 ASN 45 HD21 0.08 -0.08 0.08 -0.04 7.03 7.07 3dllU1 ASN 45 HD22 0.06 0.06 -0.03 -0.04 7.74 7.79 3dllU1 LEU 46 H -0.37 0.45 0.29 -0.55 8.37 8.20 3dllU1 LEU 46 HA -0.51 0.03 0.46 -0.75 4.35 3.58 3dllU1 LEU 46 HB2 -0.15 -0.02 -0.12 -0.04 1.64 1.31 3dllU1 LEU 46 HB3 -0.15 0.01 0.10 -0.04 1.64 1.55 3dllU1 LEU 46 HG -0.14 0.62 0.24 -0.04 1.64 2.31 3dllU1 LEU 46 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 3dllU1 LEU 46 HD23 -0.20 -0.02 0.08 -0.04 0.89 0.71 3dllU1 HIS 47 H -0.13 0.14 0.05 -0.55 8.41 7.92 3dllU1 HIS 47 HA 0.09 0.15 0.67 -0.75 4.63 4.78 3dllU1 HIS 47 HB2 0.15 -0.08 0.27 -0.04 3.26 3.56 3dllU1 HIS 47 HB3 0.08 -0.01 0.22 -0.04 3.20 3.44 3dllU1 HIS 47 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 3dllU1 HIS 47 HE1 0.01 0.07 0.02 -0.04 7.75 7.80 3dllU1 LYS 48 H 0.33 0.05 0.26 -0.55 8.42 8.51 3dllU1 LYS 48 HA 0.22 0.21 0.62 -0.75 4.32 4.62 3dllU1 LYS 48 HB2 0.06 0.08 -0.04 -0.04 1.87 1.93 3dllU1 LYS 48 HB3 0.03 -0.08 0.09 -0.04 1.79 1.79 3dllU1 LYS 48 HG2 -0.17 0.23 0.25 -0.04 1.46 1.73 3dllU1 LYS 48 HG3 -0.13 -0.00 0.28 -0.04 1.46 1.57 3dllU1 LYS 48 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 3dllU1 LYS 48 HD3 -0.08 0.09 0.11 -0.04 1.68 1.76 3dllU1 LYS 48 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 3dllU1 LYS 48 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 3dllU1 LYS 49 H -0.42 0.26 0.25 -0.55 8.42 7.95 3dllU1 LYS 49 HA -0.44 -0.02 0.95 -0.75 4.32 4.05 3dllU1 LYS 49 HB2 -1.66 -0.02 0.25 -0.04 1.87 0.39 3dllU1 LYS 49 HB3 -4.47 0.02 -0.14 -0.04 1.79 -2.84 3dllU1 LYS 49 HG2 -1.23 -0.03 -0.05 -0.04 1.46 0.11 3dllU1 LYS 49 HG3 -0.69 0.06 -0.53 -0.04 1.46 0.26 3dllU1 LYS 49 HD2 -0.80 0.07 -0.08 -0.04 1.69 0.84 3dllU1 LYS 49 HD3 -0.87 -0.01 -0.06 -0.04 1.68 0.71 3dllU1 LYS 49 HE2 -0.26 -0.01 -0.09 -0.04 2.99 2.60 3dllU1 LYS 49 HE3 -0.12 0.02 -0.05 -0.04 2.99 2.80 3dllU1 ALA 50 H -0.46 0.30 0.29 -0.55 8.40 7.99 3dllU1 ALA 50 HA -0.23 -0.00 0.42 -0.75 4.34 3.77 3dllU1 ALA 50 HB3 -0.13 0.07 0.10 -0.04 1.41 1.41 3dllU1 ILE 51 H -0.10 0.05 0.18 -0.55 8.25 7.83 3dllU1 ILE 51 HA -0.06 0.17 0.55 -0.75 4.18 4.09 3dllU1 ILE 51 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 3dllU1 ILE 51 HG12 -0.04 0.07 0.16 -0.04 1.49 1.64 3dllU1 ILE 51 HG13 -0.07 -0.08 0.13 -0.04 1.21 1.15 3dllU1 ILE 51 HG23 -0.02 -0.01 0.13 -0.04 0.93 0.99 3dllU1 ILE 51 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.85 3dllU1 ARG 52 H -0.01 0.27 0.20 -0.55 8.46 8.36 3dllU1 ARG 52 HA -0.01 0.13 0.62 -0.75 4.34 4.33 3dllU1 ARG 52 HB2 0.00 -0.08 -0.22 -0.04 1.90 1.56 3dllU1 ARG 52 HB3 0.00 0.08 -0.02 -0.04 1.80 1.83 3dllU1 ARG 52 HG2 -0.03 0.02 -0.89 -0.04 1.67 0.72 3dllU1 ARG 52 HG3 -0.01 -0.07 -0.28 -0.04 1.67 1.28 3dllU1 ARG 52 HD2 -0.01 -0.26 0.00 -0.04 3.22 2.92 3dllU1 ARG 52 HD3 -0.02 0.36 0.28 -0.04 3.22 3.80 3dllU1 GLU 53 H 0.01 0.88 0.29 -0.55 8.60 9.23 3dllU1 GLU 53 HA 0.01 -0.14 0.39 -0.75 4.29 3.80 3dllU1 GLU 53 HB2 0.01 0.65 0.33 -0.04 2.09 3.04 3dllU1 GLU 53 HB3 0.01 0.11 0.36 -0.04 1.99 2.43 3dllU1 GLU 53 HG2 0.00 -0.06 -0.39 -0.04 2.34 1.86 3dllU1 GLU 53 HG3 0.00 -0.00 -0.15 -0.04 2.34 2.15 3dllU1 ASN 54 H 0.02 0.18 0.19 -0.55 8.53 8.37 3dllU1 ASN 54 HA 0.01 0.19 1.00 -0.75 4.76 5.22 3dllU1 ASN 54 HB2 0.02 0.08 0.10 -0.04 2.88 3.05 3dllU1 ASN 54 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 3dllU1 ASN 54 HD21 0.01 -0.06 0.07 -0.04 7.03 7.00 3dllU1 ASN 54 HD22 0.02 0.48 0.19 -0.04 7.74 8.39 3dllU1 GLY 55 H 0.01 0.19 0.15 -0.55 8.43 8.23 3dllU1 GLY 55 HA2 0.01 0.01 0.40 -0.51 4.01 3.91 3dllU1 GLY 55 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 3dllU1 GLN 56 H 0.01 0.46 -2.06 -0.55 8.47 6.33 3dllU1 GLN 56 HA 0.00 -0.00 0.11 -0.75 4.36 3.71 3dllU1 GLN 56 HB2 0.00 -0.23 0.25 -0.04 2.15 2.13 3dllU1 GLN 56 HB3 0.00 0.17 0.44 -0.04 2.02 2.59 3dllU1 GLN 56 HG2 0.01 -0.03 -0.67 -0.04 2.40 1.66 3dllU1 GLN 56 HG3 0.01 0.10 -0.09 -0.04 2.39 2.36 3dllU1 GLN 56 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 3dllU1 GLN 56 HE22 0.01 0.04 0.01 -0.04 7.69 7.72 3dllU1 VAL 57 H 0.01 0.08 0.10 -0.55 8.24 7.88 3dllU1 VAL 57 HA 0.01 0.11 0.48 -0.75 4.13 3.98 3dllU1 VAL 57 HB 0.01 -0.02 0.12 -0.04 2.12 2.18 3dllU1 VAL 57 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 3dllU1 VAL 57 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 3dllU1 LYS 58 H 0.01 0.49 0.36 -0.55 8.42 8.72 3dllU1 LYS 58 HA 0.02 0.02 0.54 -0.75 4.32 4.14 3dllU1 LYS 58 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 3dllU1 LYS 58 HB3 0.02 -0.15 0.17 -0.04 1.79 1.79 3dllU1 LYS 58 HG2 0.02 -0.05 0.24 -0.04 1.46 1.63 3dllU1 LYS 58 HG3 0.02 0.26 0.05 -0.04 1.46 1.74 3dllU1 LYS 58 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 3dllU1 LYS 58 HD3 0.03 -0.07 0.06 -0.04 1.68 1.66 3dllU1 LYS 58 HE2 0.03 -0.02 0.06 -0.04 2.99 3.02 3dllU1 LYS 58 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 3dllU1 THR 59 H 0.02 0.07 0.22 -0.55 8.28 8.04 3dllU1 THR 59 HA -0.01 0.07 0.97 -0.75 4.39 4.67 3dllU1 THR 59 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 3dllU1 THR 59 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 3dllU1 VAL 60 H 0.03 0.02 0.14 -0.55 8.24 7.88 3dllU1 VAL 60 HA 0.11 -0.01 0.35 -0.75 4.13 3.83 3dllU1 VAL 60 HB 0.11 0.03 0.17 -0.04 2.12 2.39 3dllU1 VAL 60 HG13 0.05 -0.02 0.12 -0.04 0.97 1.09 3dllU1 VAL 60 HG23 0.04 0.03 -0.15 -0.04 0.95 0.83 3dllU1 TRP 61 H 0.35 0.08 0.20 -0.55 7.97 8.05 3dllU1 TRP 61 HA 0.01 -0.03 0.60 -0.75 4.62 4.45 3dllU1 TRP 61 HB2 0.01 0.06 0.16 -0.04 3.23 3.42 3dllU1 TRP 61 HB3 0.02 -0.02 -0.11 -0.04 3.23 3.07 3dllU1 TRP 61 HD1 0.01 -0.02 0.00 -0.04 7.22 7.17 3dllU1 TRP 61 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 3dllU1 TRP 61 HE3 0.03 0.05 -0.22 -0.04 7.59 7.42 3dllU1 TRP 61 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.36 3dllU1 TRP 61 HZ3 0.02 -0.13 -0.40 -0.04 7.13 6.58 3dllU1 TRP 61 HH2 -0.01 0.03 -0.12 -0.04 7.19 7.05 3dllU1 LEU 62 H -0.22 0.01 0.39 -0.55 8.37 8.01 3dllU1 LEU 62 HA 0.07 0.10 1.11 -0.75 4.35 4.88 3dllU1 LEU 62 HB2 -0.04 0.24 -0.20 -0.04 1.64 1.60 3dllU1 LEU 62 HB3 -0.09 -0.08 -0.05 -0.04 1.64 1.39 3dllU1 LEU 62 HG 0.00 0.12 -0.35 -0.04 1.64 1.38 3dllU1 LEU 62 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 3dllU1 LEU 62 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.65 3dllU1 SER 63 H 0.08 0.10 0.11 -0.55 8.46 8.21 3dllU1 SER 63 HA 0.14 0.06 0.52 -0.75 4.49 4.45 3dllU1 SER 63 HB2 0.05 0.19 0.14 -0.04 3.95 4.29 3dllU1 SER 63 HB3 0.02 -0.01 0.18 -0.04 3.93 4.07 3dllU1 ALA 64 H 0.09 0.10 0.29 -0.55 8.40 8.33 3dllU1 ALA 64 HA 0.01 0.17 0.43 -0.75 4.34 4.20 3dllU1 ALA 64 HB3 0.04 0.02 0.13 -0.04 1.41 1.57 3dllU1 ASN 65 H 0.00 0.12 -0.08 -0.55 8.53 8.03 3dllU1 ASN 65 HA -0.01 0.12 0.42 -0.75 4.76 4.54 3dllU1 ASN 65 HB2 -0.03 0.03 0.00 -0.04 2.88 2.84 3dllU1 ASN 65 HB3 -0.03 0.08 0.05 -0.04 2.79 2.85 3dllU1 ASN 65 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 3dllU1 ASN 65 HD22 -0.03 0.05 0.02 -0.04 7.74 7.73 3dllU1 ALA 66 H -0.00 0.07 -0.69 -0.55 8.40 7.22 3dllU1 ALA 66 HA -0.06 0.12 0.50 -0.75 4.34 4.15 3dllU1 ALA 66 HB3 -0.01 0.07 0.08 -0.04 1.41 1.51 3dllU1 LEU 67 H -0.00 0.52 -0.19 -0.55 8.37 8.15 3dllU1 LEU 67 HA 0.00 0.01 0.32 -0.75 4.35 3.93 3dllU1 LEU 67 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.61 3dllU1 LEU 67 HB3 -0.00 0.43 0.29 -0.04 1.64 2.31 3dllU1 LEU 67 HG -0.00 -0.01 -0.16 -0.04 1.64 1.42 3dllU1 LEU 67 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 3dllU1 LEU 67 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3dllU1 ARG 68 H -0.00 0.39 -0.22 -0.55 8.46 8.08 3dllU1 ARG 68 HA 0.01 0.03 0.30 -0.75 4.34 3.92 3dllU1 ARG 68 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 3dllU1 ARG 68 HB3 -0.00 0.18 0.05 -0.04 1.80 1.98 3dllU1 ARG 68 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 3dllU1 ARG 68 HG3 0.01 -0.00 0.09 -0.04 1.67 1.73 3dllU1 ARG 68 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3dllU1 ARG 68 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3dllU1 THR 69 H -0.00 0.19 -0.94 -0.55 8.28 6.98 3dllU1 THR 69 HA 0.05 0.11 0.77 -0.75 4.39 4.56 3dllU1 THR 69 HB -0.10 0.02 0.22 -0.04 4.32 4.43 3dllU1 THR 69 HG23 -0.34 -0.01 -0.15 -0.04 1.22 0.67 3dllU1 LEU 70 H 0.04 0.66 0.18 -0.55 8.37 8.71 3dllU1 LEU 70 HA 0.37 0.19 0.47 -0.75 4.35 4.62 3dllU1 LEU 70 HB2 0.06 0.02 0.08 -0.04 1.64 1.76 3dllU1 LEU 70 HB3 0.08 -0.06 -0.06 -0.04 1.64 1.55 3dllU1 LEU 70 HG 0.12 -0.08 0.05 -0.04 1.64 1.69 3dllU1 LEU 70 HD13 0.07 -0.07 -0.18 -0.04 0.93 0.70 3dllU1 LEU 70 HD23 0.32 -0.04 0.22 -0.04 0.89 1.35 3dllU1 SER 71 H 0.06 0.28 -0.46 -0.55 8.46 7.79 3dllU1 SER 71 HA 0.03 -0.08 0.32 -0.75 4.49 4.00 3dllU1 SER 71 HB2 0.02 -0.10 -0.00 -0.04 3.95 3.82 3dllU1 SER 71 HB3 0.02 0.14 0.05 -0.04 3.93 4.10 3dllU1 LYS 72 H 0.09 0.29 -0.66 -0.55 8.42 7.59 3dllU1 LYS 72 HA 0.02 0.03 0.60 -0.75 4.32 4.21 3dllU1 LYS 72 HB2 0.10 0.22 0.19 -0.04 1.87 2.34 3dllU1 LYS 72 HB3 0.02 -0.19 0.21 -0.04 1.79 1.79 3dllU1 LYS 72 HG2 0.06 0.12 0.02 -0.04 1.46 1.61 3dllU1 LYS 72 HG3 0.05 -0.07 0.06 -0.04 1.46 1.46 3dllU1 LYS 72 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 3dllU1 LYS 72 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 3dllU1 LYS 72 HE2 0.03 -0.42 -1.33 -0.04 2.99 1.23 3dllU1 LYS 72 HE3 0.02 -0.02 -0.18 -0.04 2.99 2.76 3dllU1 GLY 73 H -0.04 -0.02 0.12 -0.55 8.43 7.94 3dllU1 GLY 73 HA2 -0.10 0.04 0.36 -0.51 4.01 3.81 3dllU1 GLY 73 HA3 -0.19 -0.04 0.35 -0.51 4.01 3.61 3dllU1 PRO 74 HA -0.03 0.24 0.85 -0.51 4.44 4.98 3dllU1 PRO 74 HB2 -0.02 -0.06 -0.26 -0.04 2.28 1.90 3dllU1 PRO 74 HB3 -0.02 0.06 -0.00 -0.04 2.02 2.02 3dllU1 PRO 74 HG2 -0.09 -0.05 0.06 -0.04 2.03 1.91 3dllU1 PRO 74 HG3 -0.05 0.02 0.01 -0.04 2.03 1.96 3dllU1 PRO 74 HD2 -0.12 0.02 0.23 -0.04 3.68 3.76 3dllU1 PRO 74 HD3 -0.07 0.22 0.09 -0.04 3.65 3.85 3dllU1 TYR 75 H 0.29 0.34 0.04 -0.55 8.29 8.40 3dllU1 TYR 75 HA 0.00 0.15 0.79 -0.75 4.56 4.75 3dllU1 TYR 75 HB2 0.01 -0.04 0.20 -0.04 3.06 3.18 3dllU1 TYR 75 HB3 0.00 0.00 0.06 -0.04 2.98 3.00 3dllU1 TYR 75 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.07 3dllU1 TYR 75 HE2 0.00 0.11 -0.22 -0.04 6.85 6.70 3dllU1 LYS 76 H 0.04 0.23 -0.11 -0.55 8.42 8.02 3dllU1 LYS 76 HA 0.03 0.02 0.34 -0.75 4.32 3.95 3dllU1 LYS 76 HB2 0.06 0.14 0.12 -0.04 1.87 2.15 3dllU1 LYS 76 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 3dllU1 LYS 76 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 3dllU1 LYS 76 HG3 0.09 0.03 -0.44 -0.04 1.46 1.10 3dllU1 LYS 76 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 3dllU1 LYS 76 HD3 0.04 0.02 -0.05 -0.04 1.68 1.64 3dllU1 LYS 76 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 3dllU1 LYS 76 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 3dllU1 GLY 77 H 0.10 0.89 -0.25 -0.55 8.43 8.63 3dllU1 GLY 77 HA2 0.04 0.11 0.74 -0.51 4.01 4.38 3dllU1 GLY 77 HA3 0.05 0.00 0.18 -0.51 4.01 3.74 3dllU1 ILE 78 H 0.02 0.31 0.08 -0.55 8.25 8.11 3dllU1 ILE 78 HA 0.03 0.16 0.92 -0.75 4.18 4.53 3dllU1 ILE 78 HB 0.00 -0.05 -0.04 -0.04 1.89 1.76 3dllU1 ILE 78 HG12 0.00 -0.01 0.00 -0.04 1.49 1.45 3dllU1 ILE 78 HG13 -0.00 -0.04 -0.03 -0.04 1.21 1.09 3dllU1 ILE 78 HG23 0.01 0.01 0.21 -0.04 0.93 1.12 3dllU1 ILE 78 HD13 0.00 0.02 -0.34 -0.04 0.88 0.52 3dllU1 GLU 79 H 0.02 0.23 0.03 -0.55 8.60 8.34 3dllU1 GLU 79 HA 0.01 0.04 0.08 -0.75 4.29 3.67 3dllU1 GLU 79 HB2 0.01 0.03 0.05 -0.04 2.09 2.13 3dllU1 GLU 79 HB3 0.00 0.01 0.05 -0.04 1.99 2.00 3dllU1 GLU 79 HG2 0.03 0.08 -0.13 -0.04 2.34 2.27 3dllU1 GLU 79 HG3 0.01 0.10 -0.05 -0.04 2.34 2.35