============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 -17.795 -97.440 213.185 -99.200 -91.000 HIS 11 0.900 -19.160 -84.110 211.469 -99.200 -91.000 TRP 31 1.040 -9.216 -84.465 205.673 -99.200 -91.000 TRP6 31 1.020 -10.577 -82.857 204.593 -99.200 -91.000 HIS 44 0.900 -23.110 -90.031 196.694 -99.200 -91.000 TYR 49 0.840 -5.266 -86.737 205.049 -99.200 -91.000 HIS 54 0.900 -8.359 -84.946 200.749 -99.200 -91.000 TYR 58 0.840 -17.343 -97.302 191.983 -99.200 -91.000 HIS 66 0.900 -15.395-105.033 203.605 -99.200 -91.000 PHE 71 1.000 -12.751-100.588 200.750 -99.200 -91.000 TYR 77 0.840 7.886-102.516 200.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyS1 SER 4 HA -0.07 -0.03 0.12 -0.75 4.49 3.76 3huyS1 SER 4 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 3huyS1 SER 4 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 3huyS1 LEU 5 H -0.04 0.09 0.08 -0.55 8.37 7.95 3huyS1 LEU 5 HA -0.03 -0.03 0.27 -0.75 4.35 3.82 3huyS1 LEU 5 HB2 -0.15 0.17 -0.43 -0.04 1.64 1.18 3huyS1 LEU 5 HB3 0.11 0.08 0.32 -0.04 1.64 2.11 3huyS1 LEU 5 HG -0.04 -0.01 -0.12 -0.04 1.64 1.43 3huyS1 LEU 5 HD13 0.17 0.00 -0.42 -0.04 0.93 0.64 3huyS1 LEU 5 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.66 3huyS1 LYS 6 H -0.00 0.10 0.04 -0.55 8.42 8.01 3huyS1 LYS 6 HA 0.02 0.18 0.49 -0.75 4.32 4.26 3huyS1 LYS 6 HB2 0.01 0.01 0.16 -0.04 1.87 2.00 3huyS1 LYS 6 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 3huyS1 LYS 6 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 3huyS1 LYS 6 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 3huyS1 LYS 6 HD2 -0.00 -0.03 -0.15 -0.04 1.69 1.47 3huyS1 LYS 6 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 3huyS1 LYS 6 HE2 -0.01 0.05 0.03 -0.04 2.99 3.02 3huyS1 LYS 6 HE3 -0.01 -0.01 0.10 -0.04 2.99 3.03 3huyS1 LYS 7 H 0.02 0.10 -1.05 -0.55 8.42 6.93 3huyS1 LYS 7 HA 0.01 0.10 0.64 -0.75 4.32 4.32 3huyS1 LYS 7 HB2 0.00 -0.08 -0.09 -0.04 1.87 1.66 3huyS1 LYS 7 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 3huyS1 LYS 7 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 3huyS1 LYS 7 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3huyS1 LYS 7 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 3huyS1 LYS 7 HD3 0.01 0.26 0.30 -0.04 1.68 2.20 3huyS1 LYS 7 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 3huyS1 LYS 7 HE3 0.00 -0.22 -0.59 -0.04 2.99 2.14 3huyS1 GLY 8 H 0.03 0.16 0.02 -0.55 8.43 8.09 3huyS1 GLY 8 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 3huyS1 GLY 8 HA3 0.05 0.11 0.76 -0.51 4.01 4.42 3huyS1 VAL 9 H 0.07 0.06 0.14 -0.55 8.24 7.96 3huyS1 VAL 9 HA 0.22 0.34 0.74 -0.75 4.13 4.68 3huyS1 VAL 9 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 3huyS1 VAL 9 HG13 -0.05 0.02 0.14 -0.04 0.97 1.04 3huyS1 VAL 9 HG23 0.02 0.02 -0.26 -0.04 0.95 0.70 3huyS1 PHE 10 H 0.27 0.14 0.05 -0.55 8.34 8.25 3huyS1 PHE 10 HA -0.01 -0.00 0.27 -0.75 4.62 4.12 3huyS1 PHE 10 HB2 0.01 0.00 0.19 -0.04 3.15 3.31 3huyS1 PHE 10 HB3 0.00 0.01 0.08 -0.04 3.06 3.11 3huyS1 PHE 10 HD2 0.01 -0.05 -0.19 -0.04 7.28 7.01 3huyS1 PHE 10 HE2 0.02 0.09 -0.11 -0.04 7.38 7.33 3huyS1 PHE 10 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 3huyS1 VAL 11 H -0.15 0.27 -0.57 -0.55 8.24 7.24 3huyS1 VAL 11 HA -0.24 -0.10 0.56 -0.75 4.13 3.61 3huyS1 VAL 11 HB -0.20 0.21 0.21 -0.04 2.12 2.30 3huyS1 VAL 11 HG13 -0.07 -0.04 0.02 -0.04 0.97 0.83 3huyS1 VAL 11 HG23 -0.08 0.00 -0.10 -0.04 0.95 0.73 3huyS1 ASP 12 H -0.05 0.12 0.22 -0.55 8.40 8.14 3huyS1 ASP 12 HA -0.09 0.05 0.37 -0.75 4.63 4.20 3huyS1 ASP 12 HB2 0.04 0.04 0.17 -0.04 2.71 2.92 3huyS1 ASP 12 HB3 0.00 -0.16 0.00 -0.04 2.70 2.50 3huyS1 ASP 13 H -0.23 0.18 0.19 -0.55 8.40 8.00 3huyS1 ASP 13 HA -0.08 0.11 0.45 -0.75 4.63 4.35 3huyS1 ASP 13 HB2 -0.08 0.03 0.06 -0.04 2.71 2.68 3huyS1 ASP 13 HB3 -0.11 0.07 0.15 -0.04 2.70 2.77 3huyS1 HIS 14 H -0.58 0.07 -0.27 -0.55 8.41 7.08 3huyS1 HIS 14 HA 0.02 0.08 0.30 -0.75 4.63 4.28 3huyS1 HIS 14 HB2 0.05 0.00 -0.08 -0.04 3.26 3.19 3huyS1 HIS 14 HB3 0.04 0.06 0.02 -0.04 3.20 3.28 3huyS1 HIS 14 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 3huyS1 HIS 14 HE1 0.01 0.05 0.00 -0.04 7.75 7.76 3huyS1 LEU 15 H 0.05 0.37 -0.39 -0.55 8.37 7.85 3huyS1 LEU 15 HA 0.07 0.17 0.79 -0.75 4.35 4.62 3huyS1 LEU 15 HB2 0.03 0.10 0.02 -0.04 1.64 1.75 3huyS1 LEU 15 HB3 0.03 0.09 -0.08 -0.04 1.64 1.64 3huyS1 LEU 15 HG 0.06 0.03 -0.04 -0.04 1.64 1.65 3huyS1 LEU 15 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 3huyS1 LEU 15 HD23 0.15 -0.08 -0.16 -0.04 0.89 0.76 3huyS1 LEU 16 H -0.01 0.30 -0.02 -0.55 8.37 8.09 3huyS1 LEU 16 HA -0.02 0.14 0.36 -0.75 4.35 4.07 3huyS1 LEU 16 HB2 -0.02 0.01 0.19 -0.04 1.64 1.77 3huyS1 LEU 16 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 3huyS1 LEU 16 HG -0.04 0.05 0.00 -0.04 1.64 1.61 3huyS1 LEU 16 HD13 -0.04 0.04 -0.07 -0.04 0.93 0.82 3huyS1 LEU 16 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3huyS1 GLU 17 H 0.01 0.47 -0.10 -0.55 8.60 8.43 3huyS1 GLU 17 HA 0.01 0.02 0.33 -0.75 4.29 3.90 3huyS1 GLU 17 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 3huyS1 GLU 17 HB3 0.05 0.14 -0.02 -0.04 1.99 2.12 3huyS1 GLU 17 HG2 0.03 0.01 -0.17 -0.04 2.34 2.17 3huyS1 GLU 17 HG3 0.03 -0.02 0.02 -0.04 2.34 2.32 3huyS1 LYS 18 H 0.04 0.21 -0.58 -0.55 8.42 7.53 3huyS1 LYS 18 HA 0.04 0.03 0.63 -0.75 4.32 4.27 3huyS1 LYS 18 HB2 0.05 0.05 0.12 -0.04 1.87 2.06 3huyS1 LYS 18 HB3 0.05 0.06 0.10 -0.04 1.79 1.96 3huyS1 LYS 18 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 3huyS1 LYS 18 HG3 0.03 0.03 0.06 -0.04 1.46 1.54 3huyS1 LYS 18 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 3huyS1 LYS 18 HD3 0.03 -0.06 0.10 -0.04 1.68 1.71 3huyS1 LYS 18 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 3huyS1 LYS 18 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 3huyS1 VAL 19 H 0.03 0.46 -0.19 -0.55 8.24 7.99 3huyS1 VAL 19 HA 0.14 0.09 0.61 -0.75 4.13 4.21 3huyS1 VAL 19 HB 0.00 0.27 0.05 -0.04 2.12 2.40 3huyS1 VAL 19 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.76 3huyS1 VAL 19 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 3huyS1 LEU 20 H 0.02 0.10 -0.26 -0.55 8.37 7.69 3huyS1 LEU 20 HA -0.02 0.18 0.74 -0.75 4.35 4.50 3huyS1 LEU 20 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 3huyS1 LEU 20 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.52 3huyS1 LEU 20 HG -0.01 0.36 -0.43 -0.04 1.64 1.51 3huyS1 LEU 20 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3huyS1 LEU 20 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 3huyS1 GLU 21 H 0.02 0.68 0.14 -0.55 8.60 8.91 3huyS1 GLU 21 HA 0.02 0.04 0.40 -0.75 4.29 3.99 3huyS1 GLU 21 HB2 0.03 -0.00 0.24 -0.04 2.09 2.32 3huyS1 GLU 21 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 3huyS1 GLU 21 HG2 0.02 -0.06 0.11 -0.04 2.34 2.36 3huyS1 GLU 21 HG3 0.02 0.29 0.21 -0.04 2.34 2.81 3huyS1 LEU 22 H 0.07 0.15 -0.70 -0.55 8.37 7.34 3huyS1 LEU 22 HA 0.04 0.12 0.64 -0.75 4.35 4.40 3huyS1 LEU 22 HB2 0.17 0.29 -0.01 -0.04 1.64 2.05 3huyS1 LEU 22 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 3huyS1 LEU 22 HG -0.02 0.01 -0.05 -0.04 1.64 1.54 3huyS1 LEU 22 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 3huyS1 LEU 22 HD23 0.03 0.03 -0.14 -0.04 0.89 0.76 3huyS1 ASN 23 H 0.05 0.06 -0.88 -0.55 8.53 7.21 3huyS1 ASN 23 HA 0.02 0.09 0.52 -0.75 4.76 4.63 3huyS1 ASN 23 HB2 -0.05 0.78 0.61 -0.04 2.88 4.18 3huyS1 ASN 23 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.85 3huyS1 ASN 23 HD21 -0.11 -0.05 0.06 -0.04 7.03 6.89 3huyS1 ASN 23 HD22 -0.15 0.03 0.11 -0.04 7.74 7.69 3huyS1 ALA 24 H 0.03 0.09 -0.87 -0.55 8.40 7.11 3huyS1 ALA 24 HA 0.01 0.04 0.55 -0.75 4.34 4.19 3huyS1 ALA 24 HB3 0.01 0.06 0.12 -0.04 1.41 1.56 3huyS1 LYS 25 H 0.01 0.35 0.07 -0.55 8.42 8.29 3huyS1 LYS 25 HA 0.01 -0.01 0.29 -0.75 4.32 3.85 3huyS1 LYS 25 HB2 0.01 0.30 0.24 -0.04 1.87 2.38 3huyS1 LYS 25 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 3huyS1 LYS 25 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 3huyS1 LYS 25 HG3 0.01 -0.10 -0.50 -0.04 1.46 0.82 3huyS1 LYS 25 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 3huyS1 LYS 25 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 3huyS1 LYS 25 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 3huyS1 LYS 25 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 3huyS1 GLY 26 H 0.04 0.02 -0.87 -0.55 8.43 7.07 3huyS1 GLY 26 HA2 0.10 0.25 0.32 -0.51 4.01 4.17 3huyS1 GLY 26 HA3 0.05 -0.01 0.26 -0.51 4.01 3.80 3huyS1 GLU 27 H 0.01 0.10 0.03 -0.55 8.60 8.19 3huyS1 GLU 27 HA -0.00 0.24 0.96 -0.75 4.29 4.73 3huyS1 GLU 27 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.12 3huyS1 GLU 27 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 3huyS1 GLU 27 HG2 -0.00 -0.07 -0.03 -0.04 2.34 2.20 3huyS1 GLU 27 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 3huyS1 LYS 28 H -0.05 0.03 0.11 -0.55 8.42 7.96 3huyS1 LYS 28 HA -0.06 0.26 0.75 -0.75 4.32 4.52 3huyS1 LYS 28 HB2 -0.05 0.03 0.16 -0.04 1.87 1.98 3huyS1 LYS 28 HB3 -0.07 -0.48 0.29 -0.04 1.79 1.48 3huyS1 LYS 28 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.39 3huyS1 LYS 28 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 3huyS1 LYS 28 HD2 -0.04 -0.08 0.03 -0.04 1.69 1.57 3huyS1 LYS 28 HD3 -0.04 0.11 0.04 -0.04 1.68 1.75 3huyS1 LYS 28 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3huyS1 LYS 28 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3huyS1 ARG 29 H -0.09 -0.01 0.13 -0.55 8.46 7.94 3huyS1 ARG 29 HA -0.27 0.18 0.41 -0.75 4.34 3.90 3huyS1 ARG 29 HB2 -0.12 0.22 0.20 -0.04 1.90 2.16 3huyS1 ARG 29 HB3 -0.17 0.13 0.02 -0.04 1.80 1.75 3huyS1 ARG 29 HG2 -0.06 0.04 -0.03 -0.04 1.67 1.58 3huyS1 ARG 29 HG3 -0.07 -0.02 -0.18 -0.04 1.67 1.35 3huyS1 ARG 29 HD2 -0.07 -0.12 -0.16 -0.04 3.22 2.84 3huyS1 ARG 29 HD3 -0.07 -0.01 -0.29 -0.04 3.22 2.81 3huyS1 LEU 30 H -0.08 0.02 0.09 -0.55 8.37 7.85 3huyS1 LEU 30 HA -0.06 0.04 0.45 -0.75 4.35 4.02 3huyS1 LEU 30 HB2 -0.04 -0.04 0.17 -0.04 1.64 1.69 3huyS1 LEU 30 HB3 -0.03 0.03 0.22 -0.04 1.64 1.82 3huyS1 LEU 30 HG -0.03 0.01 0.04 -0.04 1.64 1.62 3huyS1 LEU 30 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 3huyS1 LEU 30 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.68 3huyS1 ILE 31 H -0.11 0.27 0.23 -0.55 8.25 8.09 3huyS1 ILE 31 HA -0.07 0.08 0.53 -0.75 4.18 3.96 3huyS1 ILE 31 HB -0.05 0.12 -0.43 -0.04 1.89 1.49 3huyS1 ILE 31 HG12 -0.06 -0.22 0.07 -0.04 1.49 1.24 3huyS1 ILE 31 HG13 -0.02 -0.02 -0.01 -0.04 1.21 1.12 3huyS1 ILE 31 HG23 -0.08 0.04 0.08 -0.04 0.93 0.93 3huyS1 ILE 31 HD13 0.03 0.03 -0.09 -0.04 0.88 0.80 3huyS1 LYS 32 H -0.23 0.16 -0.00 -0.55 8.42 7.79 3huyS1 LYS 32 HA -0.63 0.12 0.57 -0.75 4.32 3.62 3huyS1 LYS 32 HB2 -0.53 -0.04 0.18 -0.04 1.87 1.44 3huyS1 LYS 32 HB3 -1.66 0.06 0.20 -0.04 1.79 0.34 3huyS1 LYS 32 HG2 -0.29 0.06 0.06 -0.04 1.46 1.25 3huyS1 LYS 32 HG3 -0.22 -0.09 0.07 -0.04 1.46 1.18 3huyS1 LYS 32 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 3huyS1 LYS 32 HD3 -0.04 0.01 0.03 -0.04 1.68 1.64 3huyS1 LYS 32 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 3huyS1 LYS 32 HE3 -0.05 0.00 0.04 -0.04 2.99 2.94 3huyS1 THR 33 H -0.30 0.68 -0.17 -0.55 8.28 7.94 3huyS1 THR 33 HA -0.05 0.03 0.24 -0.75 4.39 3.86 3huyS1 THR 33 HB -0.03 0.10 -0.01 -0.04 4.32 4.34 3huyS1 THR 33 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.84 3huyS1 TRP 34 H 0.33 0.08 0.13 -0.55 7.97 7.96 3huyS1 TRP 34 HA 0.15 0.14 0.73 -0.75 4.62 4.89 3huyS1 TRP 34 HB2 -0.01 -0.03 0.04 -0.04 3.23 3.19 3huyS1 TRP 34 HB3 -0.02 -0.00 0.20 -0.04 3.23 3.36 3huyS1 TRP 34 HD1 -0.91 -0.05 0.02 -0.04 7.22 6.24 3huyS1 TRP 34 HE1 -0.62 0.01 -0.03 -0.04 10.20 9.51 3huyS1 TRP 34 HE3 -0.03 -0.19 -0.07 -0.04 7.59 7.25 3huyS1 TRP 34 HZ2 0.12 -0.04 0.00 -0.04 7.44 7.48 3huyS1 TRP 34 HZ3 -0.05 -0.10 -0.07 -0.04 7.13 6.86 3huyS1 TRP 34 HH2 -0.00 -0.07 0.00 -0.04 7.19 7.08 3huyS1 SER 35 H 0.16 0.11 -0.03 -0.55 8.46 8.16 3huyS1 SER 35 HA 0.17 0.20 0.79 -0.75 4.49 4.89 3huyS1 SER 35 HB2 0.09 0.00 0.14 -0.04 3.95 4.14 3huyS1 SER 35 HB3 0.16 -0.00 0.05 -0.04 3.93 4.10 3huyS1 ARG 36 H 0.16 0.37 -0.24 -0.55 8.46 8.21 3huyS1 ARG 36 HA 0.09 0.06 0.36 -0.75 4.34 4.09 3huyS1 ARG 36 HB2 0.09 -0.03 -0.17 -0.04 1.90 1.75 3huyS1 ARG 36 HB3 0.13 0.11 -0.04 -0.04 1.80 1.95 3huyS1 ARG 36 HG2 0.14 -0.08 0.04 -0.04 1.67 1.73 3huyS1 ARG 36 HG3 0.10 -0.03 -0.23 -0.04 1.67 1.46 3huyS1 ARG 36 HD2 0.15 0.18 0.00 -0.04 3.22 3.50 3huyS1 ARG 36 HD3 0.12 -0.02 -0.02 -0.04 3.22 3.25 3huyS1 ARG 37 H 0.13 0.05 -0.22 -0.55 8.46 7.87 3huyS1 ARG 37 HA 0.15 0.12 0.39 -0.75 4.34 4.24 3huyS1 ARG 37 HB2 0.16 0.05 0.18 -0.04 1.90 2.24 3huyS1 ARG 37 HB3 0.12 0.03 0.10 -0.04 1.80 2.01 3huyS1 ARG 37 HG2 0.12 0.05 0.06 -0.04 1.67 1.86 3huyS1 ARG 37 HG3 0.13 -0.12 0.10 -0.04 1.67 1.74 3huyS1 ARG 37 HD2 0.12 -0.04 -0.02 -0.04 3.22 3.24 3huyS1 ARG 37 HD3 0.11 0.02 -0.31 -0.04 3.22 3.00 3huyS1 SER 38 H 0.03 0.24 -0.62 -0.55 8.46 7.57 3huyS1 SER 38 HA -0.41 0.26 0.84 -0.75 4.49 4.43 3huyS1 SER 38 HB2 -0.08 0.11 -0.02 -0.04 3.95 3.92 3huyS1 SER 38 HB3 -0.22 -0.07 0.21 -0.04 3.93 3.80 3huyS1 THR 39 H -0.81 0.17 0.07 -0.55 8.28 7.16 3huyS1 THR 39 HA -0.20 0.06 0.55 -0.75 4.39 4.04 3huyS1 THR 39 HB -0.35 -0.01 0.18 -0.04 4.32 4.10 3huyS1 THR 39 HG23 -0.07 0.07 -0.28 -0.04 1.22 0.91 3huyS1 ILE 40 H 0.01 0.41 0.33 -0.55 8.25 8.45 3huyS1 ILE 40 HA -0.01 -0.12 0.36 -0.75 4.18 3.66 3huyS1 ILE 40 HB 0.12 0.75 0.23 -0.04 1.89 2.95 3huyS1 ILE 40 HG12 0.05 -0.07 -0.08 -0.04 1.49 1.36 3huyS1 ILE 40 HG13 0.17 -0.12 -0.39 -0.04 1.21 0.82 3huyS1 ILE 40 HG23 0.01 -0.05 -0.28 -0.04 0.93 0.58 3huyS1 ILE 40 HD13 0.20 -0.05 -0.17 -0.04 0.88 0.82 3huyS1 VAL 41 H -0.05 0.04 0.22 -0.55 8.24 7.90 3huyS1 VAL 41 HA -0.05 0.20 0.82 -0.75 4.13 4.35 3huyS1 VAL 41 HB -0.06 0.05 0.02 -0.04 2.12 2.09 3huyS1 VAL 41 HG13 -0.06 -0.02 0.04 -0.04 0.97 0.89 3huyS1 VAL 41 HG23 -0.07 0.06 0.10 -0.04 0.95 1.00 3huyS1 PRO 42 HA -0.04 0.08 0.35 -0.51 4.44 4.32 3huyS1 PRO 42 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.20 3huyS1 PRO 42 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 3huyS1 PRO 42 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 3huyS1 PRO 42 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 3huyS1 PRO 42 HD2 -0.04 0.05 0.17 -0.04 3.68 3.83 3huyS1 PRO 42 HD3 -0.04 0.29 0.22 -0.04 3.65 4.08 3huyS1 GLU 43 H -0.04 0.11 0.08 -0.55 8.60 8.20 3huyS1 GLU 43 HA -0.05 -0.03 0.40 -0.75 4.29 3.85 3huyS1 GLU 43 HB2 -0.05 -0.10 -0.20 -0.04 2.09 1.71 3huyS1 GLU 43 HB3 -0.07 0.38 0.13 -0.04 1.99 2.39 3huyS1 GLU 43 HG2 -0.05 -0.05 0.09 -0.04 2.34 2.29 3huyS1 GLU 43 HG3 -0.05 -0.04 -0.00 -0.04 2.34 2.20 3huyS1 MET 44 H -0.09 0.48 -0.92 -0.55 8.47 7.38 3huyS1 MET 44 HA -0.23 0.20 0.83 -0.75 4.52 4.56 3huyS1 MET 44 HB2 -0.15 0.00 0.06 -0.04 2.15 2.03 3huyS1 MET 44 HB3 -0.11 0.02 0.22 -0.04 2.03 2.13 3huyS1 MET 44 HG2 -0.13 -0.08 0.04 -0.04 2.63 2.41 3huyS1 MET 44 HG3 -0.24 0.02 0.01 -0.04 2.56 2.30 3huyS1 MET 44 HE3 -0.57 0.02 -0.01 -0.04 2.10 1.50 3huyS1 VAL 45 H -0.09 0.30 -0.19 -0.55 8.24 7.71 3huyS1 VAL 45 HA -0.19 0.29 0.64 -0.75 4.13 4.12 3huyS1 VAL 45 HB -0.10 0.01 0.05 -0.04 2.12 2.04 3huyS1 VAL 45 HG13 -0.06 0.01 -0.37 -0.04 0.97 0.51 3huyS1 VAL 45 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.77 3huyS1 GLY 46 H -0.53 0.41 0.07 -0.55 8.43 7.83 3huyS1 GLY 46 HA2 -0.13 -0.04 0.34 -0.51 4.01 3.67 3huyS1 GLY 46 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 3huyS1 HIS 47 H 0.04 0.40 -1.61 -0.55 8.41 6.69 3huyS1 HIS 47 HA -0.08 0.07 0.32 -0.75 4.63 4.18 3huyS1 HIS 47 HB2 -0.10 0.03 -0.25 -0.04 3.26 2.90 3huyS1 HIS 47 HB3 -0.09 -0.04 0.06 -0.04 3.20 3.09 3huyS1 HIS 47 HD2 -0.04 -0.06 -0.06 -0.04 6.97 6.76 3huyS1 HIS 47 HE1 -0.02 0.08 -0.16 -0.04 7.75 7.60 3huyS1 THR 48 H -0.10 0.48 0.25 -0.55 8.28 8.36 3huyS1 THR 48 HA -0.13 0.52 0.54 -0.75 4.39 4.56 3huyS1 THR 48 HB -0.01 0.15 0.00 -0.04 4.32 4.42 3huyS1 THR 48 HG23 0.06 -0.03 0.06 -0.04 1.22 1.27 3huyS1 ILE 49 H -0.06 0.27 0.31 -0.55 8.25 8.22 3huyS1 ILE 49 HA -0.07 0.19 0.96 -0.75 4.18 4.51 3huyS1 ILE 49 HB -0.02 -0.17 -0.05 -0.04 1.89 1.61 3huyS1 ILE 49 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 3huyS1 ILE 49 HG13 -0.04 0.33 0.14 -0.04 1.21 1.59 3huyS1 ILE 49 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.88 3huyS1 ILE 49 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.83 3huyS1 ALA 50 H -0.14 0.51 0.23 -0.55 8.40 8.45 3huyS1 ALA 50 HA -0.05 0.32 0.59 -0.75 4.34 4.45 3huyS1 ALA 50 HB3 -0.24 -0.07 0.08 -0.04 1.41 1.14 3huyS1 VAL 51 H -0.00 0.36 -0.27 -0.55 8.24 7.78 3huyS1 VAL 51 HA 0.02 -0.13 0.14 -0.75 4.13 3.41 3huyS1 VAL 51 HB 0.06 0.08 -0.05 -0.04 2.12 2.17 3huyS1 VAL 51 HG13 0.09 0.06 -0.26 -0.04 0.97 0.83 3huyS1 VAL 51 HG23 0.06 0.03 -0.05 -0.04 0.95 0.95 3huyS1 TYR 52 H 0.17 -0.05 0.02 -0.55 8.29 7.88 3huyS1 TYR 52 HA -0.03 0.10 0.51 -0.75 4.56 4.38 3huyS1 TYR 52 HB2 -0.03 0.13 0.22 -0.04 3.06 3.33 3huyS1 TYR 52 HB3 0.15 -0.04 0.10 -0.04 2.98 3.15 3huyS1 TYR 52 HD2 -0.09 0.04 -0.14 -0.04 7.15 6.92 3huyS1 TYR 52 HE2 -0.03 0.12 -0.12 -0.04 6.85 6.78 3huyS1 ASN 53 H -0.29 0.29 0.11 -0.55 8.53 8.09 3huyS1 ASN 53 HA -0.06 0.30 0.48 -0.75 4.76 4.73 3huyS1 ASN 53 HB2 -0.09 0.18 0.01 -0.04 2.88 2.94 3huyS1 ASN 53 HB3 -0.08 0.06 0.06 -0.04 2.79 2.79 3huyS1 ASN 53 HD21 -0.13 -0.20 0.08 -0.04 7.03 6.74 3huyS1 ASN 53 HD22 -0.09 0.19 -0.02 -0.04 7.74 7.78 3huyS1 GLY 54 H -1.14 0.00 -0.29 -0.55 8.43 6.46 3huyS1 GLY 54 HA2 -0.16 -0.00 0.24 -0.51 4.01 3.58 3huyS1 GLY 54 HA3 -0.15 0.25 0.81 -0.51 4.01 4.40 3huyS1 LYS 55 H -0.53 0.00 -0.18 -0.55 8.42 7.16 3huyS1 LYS 55 HA -0.10 0.22 0.90 -0.75 4.32 4.58 3huyS1 LYS 55 HB2 -0.10 0.06 -0.07 -0.04 1.87 1.72 3huyS1 LYS 55 HB3 -0.14 -0.07 0.12 -0.04 1.79 1.66 3huyS1 LYS 55 HG2 -0.04 -0.01 -0.20 -0.04 1.46 1.17 3huyS1 LYS 55 HG3 -0.02 0.01 0.01 -0.04 1.46 1.41 3huyS1 LYS 55 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 3huyS1 LYS 55 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3huyS1 LYS 55 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3huyS1 LYS 55 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3huyS1 GLN 56 H -0.21 0.19 0.15 -0.55 8.47 8.05 3huyS1 GLN 56 HA -0.09 0.24 1.00 -0.75 4.36 4.75 3huyS1 GLN 56 HB2 -0.03 0.03 0.07 -0.04 2.15 2.17 3huyS1 GLN 56 HB3 -0.03 0.02 -0.10 -0.04 2.02 1.87 3huyS1 GLN 56 HG2 -0.05 -0.04 -0.02 -0.04 2.40 2.25 3huyS1 GLN 56 HG3 -0.05 0.03 -0.16 -0.04 2.39 2.17 3huyS1 GLN 56 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.89 3huyS1 GLN 56 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 3huyS1 HIS 57 H -0.25 0.12 0.11 -0.55 8.41 7.84 3huyS1 HIS 57 HA -0.03 0.18 0.28 -0.75 4.63 4.30 3huyS1 HIS 57 HB2 -0.07 -0.07 0.14 -0.04 3.26 3.23 3huyS1 HIS 57 HB3 -0.13 0.03 -0.03 -0.04 3.20 3.02 3huyS1 HIS 57 HD2 -0.32 0.18 -0.15 -0.04 6.97 6.63 3huyS1 HIS 57 HE1 -0.14 -0.05 0.03 -0.04 7.75 7.55 3huyS1 VAL 58 H 0.04 0.71 0.24 -0.55 8.24 8.69 3huyS1 VAL 58 HA 0.02 0.12 0.66 -0.75 4.13 4.17 3huyS1 VAL 58 HB 0.02 0.01 0.02 -0.04 2.12 2.13 3huyS1 VAL 58 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 3huyS1 VAL 58 HG23 0.04 0.09 0.12 -0.04 0.95 1.15 3huyS1 PRO 59 HA -0.00 0.19 0.42 -0.51 4.44 4.54 3huyS1 PRO 59 HB2 0.01 -0.01 0.15 -0.04 2.28 2.39 3huyS1 PRO 59 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3huyS1 PRO 59 HG2 0.01 -0.01 0.07 -0.04 2.03 2.07 3huyS1 PRO 59 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 3huyS1 PRO 59 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 3huyS1 PRO 59 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 3huyS1 VAL 60 H 0.01 0.62 0.33 -0.55 8.24 8.65 3huyS1 VAL 60 HA 0.03 -0.03 0.48 -0.75 4.13 3.86 3huyS1 VAL 60 HB 0.06 0.13 0.10 -0.04 2.12 2.37 3huyS1 VAL 60 HG13 0.01 0.03 0.15 -0.04 0.97 1.12 3huyS1 VAL 60 HG23 -0.11 -0.04 -0.17 -0.04 0.95 0.59 3huyS1 TYR 61 H 0.08 0.03 0.13 -0.55 8.29 7.97 3huyS1 TYR 61 HA -0.05 0.15 0.45 -0.75 4.56 4.35 3huyS1 TYR 61 HB2 -0.06 0.07 0.13 -0.04 3.06 3.17 3huyS1 TYR 61 HB3 -0.10 -0.14 0.21 -0.04 2.98 2.91 3huyS1 TYR 61 HD2 -0.06 -0.04 -0.08 -0.04 7.15 6.93 3huyS1 TYR 61 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 3huyS1 ILE 62 H -0.01 -0.03 -0.01 -0.55 8.25 7.65 3huyS1 ILE 62 HA -0.29 -0.01 0.30 -0.75 4.18 3.43 3huyS1 ILE 62 HB -0.24 0.26 0.43 -0.04 1.89 2.30 3huyS1 ILE 62 HG12 -0.14 0.31 0.10 -0.04 1.49 1.72 3huyS1 ILE 62 HG13 -0.19 -0.09 -0.14 -0.04 1.21 0.74 3huyS1 ILE 62 HG23 -0.48 -0.09 -0.43 -0.04 0.93 -0.12 3huyS1 ILE 62 HD13 -0.14 -0.04 -0.04 -0.04 0.88 0.61 3huyS1 THR 63 H -0.10 0.05 0.12 -0.55 8.28 7.80 3huyS1 THR 63 HA 0.09 0.19 0.79 -0.75 4.39 4.70 3huyS1 THR 63 HB 0.16 0.04 0.11 -0.04 4.32 4.59 3huyS1 THR 63 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 3huyS1 GLU 64 H 0.03 0.02 0.15 -0.55 8.60 8.25 3huyS1 GLU 64 HA -0.00 0.32 0.62 -0.75 4.29 4.47 3huyS1 GLU 64 HB2 0.01 0.03 -0.00 -0.04 2.09 2.08 3huyS1 GLU 64 HB3 0.01 -0.00 0.01 -0.04 1.99 1.97 3huyS1 GLU 64 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 3huyS1 GLU 64 HG3 0.03 0.05 -0.25 -0.04 2.34 2.12 3huyS1 ASN 65 H 0.04 -0.04 0.06 -0.55 8.53 8.05 3huyS1 ASN 65 HA 0.07 0.06 0.32 -0.75 4.76 4.46 3huyS1 ASN 65 HB2 0.07 -0.09 0.07 -0.04 2.88 2.90 3huyS1 ASN 65 HB3 0.09 0.06 0.03 -0.04 2.79 2.93 3huyS1 ASN 65 HD21 0.03 0.02 0.03 -0.04 7.03 7.08 3huyS1 ASN 65 HD22 0.05 0.04 0.03 -0.04 7.74 7.82 3huyS1 MET 66 H 0.06 -0.08 -0.38 -0.55 8.47 7.53 3huyS1 MET 66 HA 0.56 0.00 0.40 -0.75 4.52 4.73 3huyS1 MET 66 HB2 -0.26 0.11 -0.05 -0.04 2.15 1.91 3huyS1 MET 66 HB3 -0.06 -0.03 0.00 -0.04 2.03 1.90 3huyS1 MET 66 HG2 -0.08 -0.23 -0.04 -0.04 2.63 2.24 3huyS1 MET 66 HG3 -0.18 0.36 0.02 -0.04 2.56 2.72 3huyS1 MET 66 HE3 0.01 0.04 0.06 -0.04 2.10 2.16 3huyS1 VAL 67 H 0.24 -0.08 0.13 -0.55 8.24 7.98 3huyS1 VAL 67 HA 0.05 0.17 0.42 -0.75 4.13 4.02 3huyS1 VAL 67 HB 0.01 -0.02 0.04 -0.04 2.12 2.10 3huyS1 VAL 67 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3huyS1 VAL 67 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 3huyS1 GLY 68 H -0.10 0.14 0.17 -0.55 8.43 8.10 3huyS1 GLY 68 HA2 -0.04 0.10 0.41 -0.51 4.01 3.96 3huyS1 GLY 68 HA3 -0.13 -0.04 0.36 -0.51 4.01 3.68 3huyS1 HIS 69 H -0.20 -0.22 -0.50 -0.55 8.41 6.94 3huyS1 HIS 69 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 3huyS1 HIS 69 HB2 0.33 0.02 -0.06 -0.04 3.26 3.52 3huyS1 HIS 69 HB3 -0.08 -0.02 0.04 -0.04 3.20 3.10 3huyS1 HIS 69 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 3huyS1 HIS 69 HE1 0.08 0.04 -0.01 -0.04 7.75 7.81 3huyS1 LYS 70 H 0.10 -0.02 0.13 -0.55 8.42 8.08 3huyS1 LYS 70 HA 0.05 0.08 0.85 -0.75 4.32 4.55 3huyS1 LYS 70 HB2 0.07 -0.25 0.16 -0.04 1.87 1.81 3huyS1 LYS 70 HB3 0.06 0.32 0.25 -0.04 1.79 2.38 3huyS1 LYS 70 HG2 0.12 -0.08 0.07 -0.04 1.46 1.52 3huyS1 LYS 70 HG3 0.20 0.01 -0.04 -0.04 1.46 1.58 3huyS1 LYS 70 HD2 0.08 -0.03 -0.33 -0.04 1.69 1.37 3huyS1 LYS 70 HD3 0.05 0.06 -0.24 -0.04 1.68 1.51 3huyS1 LYS 70 HE2 0.25 0.08 -0.02 -0.04 2.99 3.27 3huyS1 LYS 70 HE3 0.15 -0.04 0.00 -0.04 2.99 3.07 3huyS1 LEU 71 H 0.07 0.47 0.34 -0.55 8.37 8.70 3huyS1 LEU 71 HA 0.26 0.22 0.82 -0.75 4.35 4.89 3huyS1 LEU 71 HB2 0.08 -0.03 0.22 -0.04 1.64 1.88 3huyS1 LEU 71 HB3 0.10 -0.05 0.02 -0.04 1.64 1.67 3huyS1 LEU 71 HG 0.05 0.07 -0.10 -0.04 1.64 1.62 3huyS1 LEU 71 HD13 0.04 0.09 -0.10 -0.04 0.93 0.92 3huyS1 LEU 71 HD23 0.09 0.03 -0.09 -0.04 0.89 0.88 3huyS1 GLY 72 H 0.06 0.28 0.16 -0.55 8.43 8.39 3huyS1 GLY 72 HA2 0.04 0.17 0.44 -0.51 4.01 4.16 3huyS1 GLY 72 HA3 0.04 0.07 0.26 -0.51 4.01 3.87 3huyS1 GLU 73 H -0.11 0.08 -0.61 -0.55 8.60 7.41 3huyS1 GLU 73 HA -0.19 0.16 0.55 -0.75 4.29 4.05 3huyS1 GLU 73 HB2 -0.65 0.10 -0.10 -0.04 2.09 1.39 3huyS1 GLU 73 HB3 -0.66 0.03 -0.00 -0.04 1.99 1.33 3huyS1 GLU 73 HG2 -0.13 0.06 -0.06 -0.04 2.34 2.17 3huyS1 GLU 73 HG3 -0.09 -0.12 -0.04 -0.04 2.34 2.05 3huyS1 PHE 74 H -0.04 0.26 -0.46 -0.55 8.34 7.55 3huyS1 PHE 74 HA -0.01 0.20 0.83 -0.75 4.62 4.88 3huyS1 PHE 74 HB2 0.01 0.08 0.04 -0.04 3.15 3.24 3huyS1 PHE 74 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 3huyS1 PHE 74 HD2 0.00 0.09 -0.01 -0.04 7.28 7.32 3huyS1 PHE 74 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 3huyS1 PHE 74 HZ -0.05 -0.10 -0.06 -0.04 7.32 7.06 3huyS1 ALA 75 H 0.02 0.10 -0.57 -0.55 8.40 7.40 3huyS1 ALA 75 HA 0.04 0.19 0.66 -0.75 4.34 4.47 3huyS1 ALA 75 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.25 3huyS1 PRO 76 HA -0.01 -0.06 0.39 -0.51 4.44 4.25 3huyS1 PRO 76 HB2 -0.00 0.10 0.01 -0.04 2.28 2.35 3huyS1 PRO 76 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3huyS1 PRO 76 HG2 0.00 0.04 0.00 -0.04 2.03 2.04 3huyS1 PRO 76 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 3huyS1 PRO 76 HD2 0.03 0.18 -0.20 -0.04 3.68 3.64 3huyS1 PRO 76 HD3 0.01 0.12 -0.18 -0.04 3.65 3.56 3huyS1 THR 77 H -0.01 0.05 0.24 -0.55 8.28 8.01 3huyS1 THR 77 HA -0.04 0.26 0.61 -0.75 4.39 4.48 3huyS1 THR 77 HB -0.01 -0.02 0.16 -0.04 4.32 4.40 3huyS1 THR 77 HG23 0.00 0.04 0.12 -0.04 1.22 1.34 3huyS1 ARG 78 H 0.00 0.00 -0.13 -0.55 8.46 7.79 3huyS1 ARG 78 HA 0.01 0.12 0.76 -0.75 4.34 4.47 3huyS1 ARG 78 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 3huyS1 ARG 78 HB3 0.05 0.06 -0.13 -0.04 1.80 1.74 3huyS1 ARG 78 HG2 0.01 0.04 -0.07 -0.04 1.67 1.61 3huyS1 ARG 78 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.54 3huyS1 ARG 78 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 3huyS1 ARG 78 HD3 0.03 0.03 -0.05 -0.04 3.22 3.20 3huyS1 THR 79 H 0.02 0.14 0.11 -0.55 8.28 8.00 3huyS1 THR 79 HA 0.04 0.14 0.67 -0.75 4.39 4.49 3huyS1 THR 79 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 3huyS1 THR 79 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.11 3huyS1 TYR 80 H 0.10 0.36 0.05 -0.55 8.29 8.26 3huyS1 TYR 80 HA -0.01 -0.08 0.09 -0.75 4.56 3.81 3huyS1 TYR 80 HB2 -0.01 0.22 0.10 -0.04 3.06 3.33 3huyS1 TYR 80 HB3 -0.01 -0.05 -0.14 -0.04 2.98 2.74 3huyS1 TYR 80 HD2 -0.00 -0.00 0.00 -0.04 7.15 7.11 3huyS1 TYR 80 HE2 -0.00 -0.04 0.00 -0.04 6.85 6.77