============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 17 1.040 -11.469 -6.546 7.307 -99.200 -91.000 TRP6 17 1.020 -11.841 -6.715 9.631 -99.200 -91.000 HIS 19 0.900 -3.078 -0.211 7.004 -99.200 -91.000 PHE 29 1.000 -5.331 0.364 1.934 -99.200 -91.000 TRP 45 1.040 3.773 -6.459 5.724 -99.200 -91.000 TRP6 45 1.020 2.523 -4.556 6.342 -99.200 -91.000 TRP 46 1.040 3.233 -8.906 -1.532 -99.200 -91.000 TRP6 46 1.020 1.054 -9.799 -1.684 -99.200 -91.000 TRP 47 1.040 4.977 0.862 -3.735 -99.200 -91.000 TRP6 47 1.020 5.991 2.428 -2.290 -99.200 -91.000 TRP 56 1.040 6.386 1.355 1.972 -99.200 -91.000 TRP6 56 1.020 8.199 0.093 1.145 -99.200 -91.000 PHE 57 1.000 -0.650 -3.803 -1.215 -99.200 -91.000 PHE 61 1.000 -5.897 -5.212 8.570 -99.200 -91.000 TRP 65 1.040 -8.631 -7.223 -7.627 -99.200 -91.000 TRP6 65 1.020 -9.456 -5.995 -9.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA13 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2ysqA13 GLY 1 HA3 -0.01 -0.04 0.12 -0.51 4.01 3.57 2ysqA13 SER 2 H -0.00 0.14 0.02 -0.55 8.46 8.06 2ysqA13 SER 2 HA -0.01 0.03 0.48 -0.75 4.49 4.24 2ysqA13 SER 2 HB2 0.00 0.19 -0.35 -0.04 3.95 3.75 2ysqA13 SER 2 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.83 2ysqA13 SER 3 H -0.01 0.30 0.19 -0.55 8.46 8.39 2ysqA13 SER 3 HA -0.01 0.10 0.49 -0.75 4.49 4.32 2ysqA13 SER 3 HB2 -0.02 -0.01 0.12 -0.04 3.95 3.99 2ysqA13 SER 3 HB3 -0.01 0.15 -0.04 -0.04 3.93 3.98 2ysqA13 GLY 4 H -0.01 0.24 0.20 -0.55 8.43 8.31 2ysqA13 GLY 4 HA2 -0.01 0.17 0.76 -0.51 4.01 4.42 2ysqA13 GLY 4 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2ysqA13 SER 5 H -0.01 0.27 0.13 -0.55 8.46 8.31 2ysqA13 SER 5 HA -0.02 0.08 0.79 -0.75 4.49 4.59 2ysqA13 SER 5 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 2ysqA13 SER 5 HB3 -0.02 0.06 -0.15 -0.04 3.93 3.78 2ysqA13 SER 6 H -0.02 0.04 0.11 -0.55 8.46 8.04 2ysqA13 SER 6 HA -0.01 0.24 0.99 -0.75 4.49 4.95 2ysqA13 SER 6 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.93 2ysqA13 SER 6 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.94 2ysqA13 GLY 7 H -0.02 -0.00 0.06 -0.55 8.43 7.92 2ysqA13 GLY 7 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 2ysqA13 GLY 7 HA3 -0.02 0.17 0.59 -0.51 4.01 4.24 2ysqA13 ASP 8 H -0.03 0.25 0.16 -0.55 8.40 8.24 2ysqA13 ASP 8 HA -0.03 0.12 0.79 -0.75 4.63 4.76 2ysqA13 ASP 8 HB2 -0.04 -0.04 0.06 -0.04 2.71 2.65 2ysqA13 ASP 8 HB3 -0.04 0.11 0.06 -0.04 2.70 2.79 2ysqA13 SER 9 H -0.03 0.10 0.14 -0.55 8.46 8.12 2ysqA13 SER 9 HA -0.03 0.05 0.44 -0.75 4.49 4.19 2ysqA13 SER 9 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 2ysqA13 SER 9 HB3 -0.03 0.09 0.08 -0.04 3.93 4.03 2ysqA13 ILE 10 H -0.05 0.10 0.22 -0.55 8.25 7.96 2ysqA13 ILE 10 HA -0.08 0.19 0.90 -0.75 4.18 4.43 2ysqA13 ILE 10 HB -0.08 -0.06 0.10 -0.04 1.89 1.81 2ysqA13 ILE 10 HG12 -0.06 0.09 0.04 -0.04 1.49 1.52 2ysqA13 ILE 10 HG13 -0.05 -0.01 -0.06 -0.04 1.21 1.05 2ysqA13 ILE 10 HG23 -0.12 0.01 -0.04 -0.04 0.93 0.74 2ysqA13 ILE 10 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.79 2ysqA13 VAL 11 H -0.12 0.26 0.22 -0.55 8.24 8.05 2ysqA13 VAL 11 HA -0.12 0.20 1.00 -0.75 4.13 4.45 2ysqA13 VAL 11 HB -0.10 0.02 -0.05 -0.04 2.12 1.95 2ysqA13 VAL 11 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.69 2ysqA13 VAL 11 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 2ysqA13 SER 12 H -0.32 0.21 0.24 -0.55 8.46 8.04 2ysqA13 SER 12 HA -0.42 0.15 1.13 -0.75 4.49 4.60 2ysqA13 SER 12 HB2 -0.84 -0.03 -0.05 -0.04 3.95 3.00 2ysqA13 SER 12 HB3 -2.38 -0.00 0.01 -0.04 3.93 1.51 2ysqA13 ALA 13 H -0.32 0.51 0.30 -0.55 8.40 8.34 2ysqA13 ALA 13 HA 0.28 0.25 0.91 -0.75 4.34 5.02 2ysqA13 ALA 13 HB3 0.17 -0.00 -0.15 -0.04 1.41 1.39 2ysqA13 GLU 14 H 0.31 0.62 0.24 -0.55 8.60 9.22 2ysqA13 GLU 14 HA 0.25 0.20 0.95 -0.75 4.29 4.95 2ysqA13 GLU 14 HB2 0.34 0.04 -0.08 -0.04 2.09 2.35 2ysqA13 GLU 14 HB3 0.16 -0.05 0.09 -0.04 1.99 2.15 2ysqA13 GLU 14 HG2 0.11 -0.01 -0.26 -0.04 2.34 2.13 2ysqA13 GLU 14 HG3 0.18 0.08 -0.04 -0.04 2.34 2.52 2ysqA13 ALA 15 H 0.12 0.44 0.03 -0.55 8.40 8.44 2ysqA13 ALA 15 HA 0.29 0.18 0.56 -0.75 4.34 4.61 2ysqA13 ALA 15 HB3 0.32 -0.01 -0.03 -0.04 1.41 1.65 2ysqA13 VAL 16 H 0.25 0.28 0.25 -0.55 8.24 8.47 2ysqA13 VAL 16 HA 0.14 0.13 0.58 -0.75 4.13 4.22 2ysqA13 VAL 16 HB 0.33 0.00 -0.01 -0.04 2.12 2.40 2ysqA13 VAL 16 HG13 0.13 -0.00 -0.07 -0.04 0.97 0.99 2ysqA13 VAL 16 HG23 0.24 -0.01 -0.10 -0.04 0.95 1.05 2ysqA13 TRP 17 H 0.39 0.21 -0.04 -0.55 7.97 7.98 2ysqA13 TRP 17 HA -0.01 0.16 0.95 -0.75 4.62 4.96 2ysqA13 TRP 17 HB2 -0.38 -0.01 0.09 -0.04 3.23 2.88 2ysqA13 TRP 17 HB3 -0.21 0.07 -0.04 -0.04 3.23 3.00 2ysqA13 TRP 17 HD1 -0.11 -0.20 -0.51 -0.04 7.22 6.36 2ysqA13 TRP 17 HE1 -0.10 0.00 -0.07 -0.04 10.20 9.99 2ysqA13 TRP 17 HE3 -0.16 0.02 -0.01 -0.04 7.59 7.40 2ysqA13 TRP 17 HZ2 -0.08 -0.00 -0.01 -0.04 7.44 7.31 2ysqA13 TRP 17 HZ3 -0.05 -0.01 -0.00 -0.04 7.13 7.04 2ysqA13 TRP 17 HH2 -0.05 -0.01 -0.00 -0.04 7.19 7.08 2ysqA13 ASP 18 H 0.05 0.17 0.10 -0.55 8.40 8.17 2ysqA13 ASP 18 HA 0.10 -0.03 0.39 -0.75 4.63 4.34 2ysqA13 ASP 18 HB2 0.02 0.06 0.12 -0.04 2.71 2.88 2ysqA13 ASP 18 HB3 0.02 -0.05 0.23 -0.04 2.70 2.87 2ysqA13 HIS 19 H -0.22 0.26 0.23 -0.55 8.41 8.13 2ysqA13 HIS 19 HA 0.02 0.14 0.89 -0.75 4.63 4.93 2ysqA13 HIS 19 HB2 -0.09 0.06 0.15 -0.04 3.26 3.35 2ysqA13 HIS 19 HB3 -1.07 -0.00 0.30 -0.04 3.20 2.39 2ysqA13 HIS 19 HD2 -0.29 0.00 0.04 -0.04 6.97 6.68 2ysqA13 HIS 19 HE1 0.10 -0.06 -0.06 -0.04 7.75 7.69 2ysqA13 VAL 20 H -0.07 0.22 -0.06 -0.55 8.24 7.79 2ysqA13 VAL 20 HA -0.15 0.07 0.52 -0.75 4.13 3.81 2ysqA13 VAL 20 HB -0.06 0.02 0.03 -0.04 2.12 2.06 2ysqA13 VAL 20 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 2ysqA13 VAL 20 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2ysqA13 THR 21 H -0.11 0.26 0.19 -0.55 8.28 8.08 2ysqA13 THR 21 HA -0.12 0.05 0.54 -0.75 4.39 4.11 2ysqA13 THR 21 HB -0.27 0.14 -0.21 -0.04 4.32 3.94 2ysqA13 THR 21 HG23 -0.08 0.05 -0.24 -0.04 1.22 0.92 2ysqA13 MET 22 H -0.05 0.05 0.15 -0.55 8.47 8.08 2ysqA13 MET 22 HA -0.02 0.18 0.75 -0.75 4.52 4.68 2ysqA13 MET 22 HB2 -0.02 0.00 0.07 -0.04 2.15 2.17 2ysqA13 MET 22 HB3 -0.02 -0.07 0.13 -0.04 2.03 2.03 2ysqA13 MET 22 HG2 -0.01 -0.00 -0.17 -0.04 2.63 2.41 2ysqA13 MET 22 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 2ysqA13 MET 22 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2ysqA13 ALA 23 H -0.02 -0.08 0.08 -0.55 8.40 7.84 2ysqA13 ALA 23 HA 0.01 0.11 0.41 -0.75 4.34 4.11 2ysqA13 ALA 23 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2ysqA13 ASN 24 H 0.03 -0.04 0.19 -0.55 8.53 8.16 2ysqA13 ASN 24 HA 0.04 0.31 0.90 -0.75 4.76 5.26 2ysqA13 ASN 24 HB2 0.05 -0.10 0.13 -0.04 2.88 2.92 2ysqA13 ASN 24 HB3 0.06 0.07 0.02 -0.04 2.79 2.90 2ysqA13 ASN 24 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 2ysqA13 ASN 24 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2ysqA13 ARG 25 H 0.07 -0.09 0.15 -0.55 8.46 8.04 2ysqA13 ARG 25 HA 0.20 0.06 0.37 -0.75 4.34 4.21 2ysqA13 ARG 25 HB2 0.05 -0.12 0.13 -0.04 1.90 1.93 2ysqA13 ARG 25 HB3 0.13 0.04 0.03 -0.04 1.80 1.96 2ysqA13 ARG 25 HG2 0.07 -0.09 0.17 -0.04 1.67 1.78 2ysqA13 ARG 25 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 2ysqA13 ARG 25 HD2 0.11 0.02 0.04 -0.04 3.22 3.34 2ysqA13 ARG 25 HD3 0.18 0.04 0.07 -0.04 3.22 3.47 2ysqA13 GLU 26 H 0.09 -0.10 -0.26 -0.55 8.60 7.79 2ysqA13 GLU 26 HA 0.29 -0.03 0.44 -0.75 4.29 4.23 2ysqA13 GLU 26 HB2 0.25 0.09 -0.02 -0.04 2.09 2.37 2ysqA13 GLU 26 HB3 0.09 -0.10 0.01 -0.04 1.99 1.95 2ysqA13 GLU 26 HG2 0.07 0.11 -0.48 -0.04 2.34 2.00 2ysqA13 GLU 26 HG3 0.01 0.04 -0.24 -0.04 2.34 2.11 2ysqA13 LEU 27 H 0.29 0.60 0.29 -0.55 8.37 8.99 2ysqA13 LEU 27 HA 0.10 0.21 0.56 -0.75 4.35 4.46 2ysqA13 LEU 27 HB2 0.02 -0.18 -0.47 -0.04 1.64 0.97 2ysqA13 LEU 27 HB3 0.35 -0.07 -0.19 -0.04 1.64 1.69 2ysqA13 LEU 27 HG -0.05 0.15 -0.48 -0.04 1.64 1.22 2ysqA13 LEU 27 HD13 -0.33 -0.05 -0.44 -0.04 0.93 0.06 2ysqA13 LEU 27 HD23 0.10 0.01 -0.45 -0.04 0.89 0.51 2ysqA13 ALA 28 H 0.12 0.27 0.19 -0.55 8.40 8.43 2ysqA13 ALA 28 HA -0.03 0.23 0.64 -0.75 4.34 4.42 2ysqA13 ALA 28 HB3 0.00 -0.00 0.06 -0.04 1.41 1.44 2ysqA13 PHE 29 H -0.31 0.45 0.20 -0.55 8.34 8.12 2ysqA13 PHE 29 HA 0.04 0.06 0.49 -0.75 4.62 4.47 2ysqA13 PHE 29 HB2 0.05 -0.04 -0.03 -0.04 3.15 3.09 2ysqA13 PHE 29 HB3 0.04 0.12 -0.26 -0.04 3.06 2.92 2ysqA13 PHE 29 HD2 0.11 0.03 -0.53 -0.04 7.28 6.86 2ysqA13 PHE 29 HE2 0.21 0.02 -0.02 -0.04 7.38 7.55 2ysqA13 PHE 29 HZ 0.16 0.02 -0.01 -0.04 7.32 7.45 2ysqA13 LYS 30 H 0.20 0.16 0.10 -0.55 8.42 8.33 2ysqA13 LYS 30 HA 0.06 0.09 0.84 -0.75 4.32 4.56 2ysqA13 LYS 30 HB2 0.08 0.01 0.05 -0.04 1.87 1.97 2ysqA13 LYS 30 HB3 0.05 0.07 0.02 -0.04 1.79 1.90 2ysqA13 LYS 30 HG2 0.03 0.04 -0.03 -0.04 1.46 1.47 2ysqA13 LYS 30 HG3 0.02 0.02 -0.11 -0.04 1.46 1.34 2ysqA13 LYS 30 HD2 0.07 -0.17 -0.11 -0.04 1.69 1.45 2ysqA13 LYS 30 HD3 0.05 0.04 -0.04 -0.04 1.68 1.69 2ysqA13 LYS 30 HE2 0.02 0.03 -0.07 -0.04 2.99 2.92 2ysqA13 LYS 30 HE3 0.01 -0.00 -0.19 -0.04 2.99 2.76 2ysqA13 ALA 31 H 0.09 0.05 0.11 -0.55 8.40 8.10 2ysqA13 ALA 31 HA 0.20 0.04 0.08 -0.75 4.34 3.91 2ysqA13 ALA 31 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 2ysqA13 GLY 32 H 0.17 0.30 0.25 -0.55 8.43 8.60 2ysqA13 GLY 32 HA2 0.08 -0.01 0.35 -0.51 4.01 3.93 2ysqA13 GLY 32 HA3 0.07 0.17 0.89 -0.51 4.01 4.64 2ysqA13 ASP 33 H 0.15 0.58 -0.02 -0.55 8.40 8.56 2ysqA13 ASP 33 HA 0.05 -0.01 0.41 -0.75 4.63 4.33 2ysqA13 ASP 33 HB2 0.20 0.06 0.09 -0.04 2.71 3.02 2ysqA13 ASP 33 HB3 -0.02 0.03 -0.12 -0.04 2.70 2.55 2ysqA13 VAL 34 H 0.00 0.09 0.21 -0.55 8.24 7.99 2ysqA13 VAL 34 HA -0.01 0.21 0.84 -0.75 4.13 4.42 2ysqA13 VAL 34 HB -0.02 -0.07 0.17 -0.04 2.12 2.16 2ysqA13 VAL 34 HG13 -0.16 0.01 -0.14 -0.04 0.97 0.64 2ysqA13 VAL 34 HG23 0.23 0.02 0.04 -0.04 0.95 1.19 2ysqA13 ILE 35 H -0.26 0.42 0.18 -0.55 8.25 8.05 2ysqA13 ILE 35 HA -0.35 0.16 0.75 -0.75 4.18 3.99 2ysqA13 ILE 35 HB -0.82 -0.03 -0.04 -0.04 1.89 0.95 2ysqA13 ILE 35 HG12 -0.67 0.02 -0.31 -0.04 1.49 0.48 2ysqA13 ILE 35 HG13 -0.57 -0.02 -0.49 -0.04 1.21 0.08 2ysqA13 ILE 35 HG23 -1.12 0.01 -0.27 -0.04 0.93 -0.49 2ysqA13 ILE 35 HD13 -1.24 0.00 -0.22 -0.04 0.88 -0.62 2ysqA13 LYS 36 H -0.26 0.35 0.09 -0.55 8.42 8.05 2ysqA13 LYS 36 HA -0.28 0.09 0.78 -0.75 4.32 4.17 2ysqA13 LYS 36 HB2 -0.17 -0.01 0.11 -0.04 1.87 1.76 2ysqA13 LYS 36 HB3 -0.10 0.07 0.25 -0.04 1.79 1.97 2ysqA13 LYS 36 HG2 -0.10 -0.02 -0.04 -0.04 1.46 1.26 2ysqA13 LYS 36 HG3 -0.13 0.10 -0.19 -0.04 1.46 1.21 2ysqA13 LYS 36 HD2 -0.25 0.01 -0.11 -0.04 1.69 1.29 2ysqA13 LYS 36 HD3 -0.21 -0.02 -0.06 -0.04 1.68 1.35 2ysqA13 LYS 36 HE2 -0.10 -0.00 -0.04 -0.04 2.99 2.80 2ysqA13 LYS 36 HE3 -0.12 -0.00 -0.08 -0.04 2.99 2.74 2ysqA13 VAL 37 H -0.18 0.33 0.31 -0.55 8.24 8.15 2ysqA13 VAL 37 HA 0.15 0.15 0.46 -0.75 4.13 4.14 2ysqA13 VAL 37 HB -0.08 0.10 0.19 -0.04 2.12 2.29 2ysqA13 VAL 37 HG13 -0.02 -0.03 -0.26 -0.04 0.97 0.63 2ysqA13 VAL 37 HG23 0.19 -0.00 -0.10 -0.04 0.95 1.00 2ysqA13 LEU 38 H 0.22 0.32 0.26 -0.55 8.37 8.62 2ysqA13 LEU 38 HA 0.00 0.16 0.71 -0.75 4.35 4.47 2ysqA13 LEU 38 HB2 0.11 -0.10 0.16 -0.04 1.64 1.77 2ysqA13 LEU 38 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 2ysqA13 LEU 38 HG 0.26 0.11 0.05 -0.04 1.64 2.02 2ysqA13 LEU 38 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.92 2ysqA13 LEU 38 HD23 0.01 0.01 -0.11 -0.04 0.89 0.75 2ysqA13 ASP 39 H 0.17 0.13 0.12 -0.55 8.40 8.28 2ysqA13 ASP 39 HA -0.01 0.17 0.96 -0.75 4.63 4.99 2ysqA13 ASP 39 HB2 -0.00 0.07 -0.03 -0.04 2.71 2.71 2ysqA13 ASP 39 HB3 0.08 -0.03 0.18 -0.04 2.70 2.88 2ysqA13 ALA 40 H -0.13 0.17 0.05 -0.55 8.40 7.94 2ysqA13 ALA 40 HA -0.30 0.20 0.80 -0.75 4.34 4.29 2ysqA13 ALA 40 HB3 -1.15 0.01 -0.00 -0.04 1.41 0.23 2ysqA13 SER 41 H -0.13 0.06 0.11 -0.55 8.46 7.95 2ysqA13 SER 41 HA -0.02 0.04 0.30 -0.75 4.49 4.05 2ysqA13 SER 41 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 2ysqA13 SER 41 HB3 0.09 0.11 -0.26 -0.04 3.93 3.83 2ysqA13 ASN 42 H -0.12 -0.05 -0.42 -0.55 8.53 7.40 2ysqA13 ASN 42 HA 0.20 0.00 0.21 -0.75 4.76 4.42 2ysqA13 ASN 42 HB2 0.08 0.11 0.02 -0.04 2.88 3.05 2ysqA13 ASN 42 HB3 0.11 0.01 0.10 -0.04 2.79 2.97 2ysqA13 ASN 42 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 2ysqA13 ASN 42 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 2ysqA13 LYS 43 H 0.62 0.31 -0.27 -0.55 8.42 8.53 2ysqA13 LYS 43 HA 0.22 0.16 0.80 -0.75 4.32 4.75 2ysqA13 LYS 43 HB2 0.31 0.17 -0.01 -0.04 1.87 2.29 2ysqA13 LYS 43 HB3 0.45 0.03 -0.06 -0.04 1.79 2.17 2ysqA13 LYS 43 HG2 0.19 -0.25 0.16 -0.04 1.46 1.52 2ysqA13 LYS 43 HG3 0.16 0.06 0.10 -0.04 1.46 1.74 2ysqA13 LYS 43 HD2 0.27 0.11 0.04 -0.04 1.69 2.07 2ysqA13 LYS 43 HD3 0.17 -0.05 0.04 -0.04 1.68 1.79 2ysqA13 LYS 43 HE2 0.14 -0.03 -0.00 -0.04 2.99 3.05 2ysqA13 LYS 43 HE3 0.12 -0.00 0.01 -0.04 2.99 3.08 2ysqA13 ASP 44 H 0.16 0.15 0.15 -0.55 8.40 8.31 2ysqA13 ASP 44 HA -0.00 0.10 0.41 -0.75 4.63 4.38 2ysqA13 ASP 44 HB2 0.23 -0.01 0.07 -0.04 2.71 2.96 2ysqA13 ASP 44 HB3 0.20 -0.00 0.08 -0.04 2.70 2.94 2ysqA13 TRP 45 H 0.21 0.12 -0.16 -0.55 7.97 7.59 2ysqA13 TRP 45 HA -0.58 0.08 0.85 -0.75 4.62 4.21 2ysqA13 TRP 45 HB2 -0.07 -0.04 0.01 -0.04 3.23 3.09 2ysqA13 TRP 45 HB3 -0.07 0.07 -0.08 -0.04 3.23 3.12 2ysqA13 TRP 45 HD1 -0.18 -0.18 -0.63 -0.04 7.22 6.19 2ysqA13 TRP 45 HE1 -0.16 0.01 -0.03 -0.04 10.20 9.97 2ysqA13 TRP 45 HE3 -0.08 0.06 -0.22 -0.04 7.59 7.32 2ysqA13 TRP 45 HZ2 -0.19 0.02 -0.01 -0.04 7.44 7.22 2ysqA13 TRP 45 HZ3 -0.08 0.04 -0.21 -0.04 7.13 6.84 2ysqA13 TRP 45 HH2 -0.20 0.03 -0.03 -0.04 7.19 6.95 2ysqA13 TRP 46 H -0.60 0.18 0.14 -0.55 7.97 7.14 2ysqA13 TRP 46 HA 0.21 0.29 1.00 -0.75 4.62 5.37 2ysqA13 TRP 46 HB2 -0.05 -0.00 -0.08 -0.04 3.23 3.05 2ysqA13 TRP 46 HB3 0.18 0.01 -0.03 -0.04 3.23 3.35 2ysqA13 TRP 46 HD1 0.09 0.20 -0.23 -0.04 7.22 7.25 2ysqA13 TRP 46 HE1 0.03 0.07 -0.01 -0.04 10.20 10.25 2ysqA13 TRP 46 HE3 0.18 -0.01 -0.13 -0.04 7.59 7.60 2ysqA13 TRP 46 HZ2 -0.00 0.03 -0.06 -0.04 7.44 7.36 2ysqA13 TRP 46 HZ3 0.08 -0.01 -0.09 -0.04 7.13 7.07 2ysqA13 TRP 46 HH2 0.01 0.02 -0.03 -0.04 7.19 7.14 2ysqA13 TRP 47 H 0.58 0.26 0.23 -0.55 7.97 8.49 2ysqA13 TRP 47 HA 0.24 0.04 0.74 -0.75 4.62 4.89 2ysqA13 TRP 47 HB2 -0.25 0.03 0.09 -0.04 3.23 3.06 2ysqA13 TRP 47 HB3 -0.00 -0.14 0.19 -0.04 3.23 3.25 2ysqA13 TRP 47 HD1 -0.06 -0.15 -0.41 -0.04 7.22 6.56 2ysqA13 TRP 47 HE1 -0.13 -0.03 -0.13 -0.04 10.20 9.87 2ysqA13 TRP 47 HE3 -2.87 -0.03 -0.11 -0.04 7.59 4.54 2ysqA13 TRP 47 HZ2 -0.17 0.01 0.03 -0.04 7.44 7.27 2ysqA13 TRP 47 HZ3 -1.39 -0.00 -0.05 -0.04 7.13 5.65 2ysqA13 TRP 47 HH2 -0.21 0.04 -0.02 -0.04 7.19 6.95 2ysqA13 GLY 48 H -0.65 0.64 0.48 -0.55 8.43 8.36 2ysqA13 GLY 48 HA2 -0.17 0.15 0.79 -0.51 4.01 4.27 2ysqA13 GLY 48 HA3 -0.31 -0.02 0.13 -0.51 4.01 3.30 2ysqA13 GLN 49 H -0.11 0.36 0.12 -0.55 8.47 8.29 2ysqA13 GLN 49 HA 0.02 0.14 1.07 -0.75 4.36 4.83 2ysqA13 GLN 49 HB2 0.37 -0.05 -0.05 -0.04 2.15 2.37 2ysqA13 GLN 49 HB3 0.07 0.03 0.17 -0.04 2.02 2.25 2ysqA13 GLN 49 HG2 0.04 -0.02 -0.19 -0.04 2.40 2.20 2ysqA13 GLN 49 HG3 0.13 0.09 0.02 -0.04 2.39 2.59 2ysqA13 GLN 49 HE21 0.26 0.01 -0.00 -0.04 6.97 7.20 2ysqA13 GLN 49 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 2ysqA13 ILE 50 H -0.05 0.62 0.28 -0.55 8.25 8.55 2ysqA13 ILE 50 HA -0.08 0.13 0.98 -0.75 4.18 4.45 2ysqA13 ILE 50 HB -0.04 -0.01 0.07 -0.04 1.89 1.87 2ysqA13 ILE 50 HG12 -0.19 0.13 -0.15 -0.04 1.49 1.25 2ysqA13 ILE 50 HG13 -0.17 -0.07 -0.43 -0.04 1.21 0.50 2ysqA13 ILE 50 HG23 -0.04 -0.09 0.10 -0.04 0.93 0.86 2ysqA13 ILE 50 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 2ysqA13 ASP 51 H -0.04 0.13 0.16 -0.55 8.40 8.11 2ysqA13 ASP 51 HA -0.01 0.06 0.34 -0.75 4.63 4.27 2ysqA13 ASP 51 HB2 -0.01 -0.13 0.17 -0.04 2.71 2.71 2ysqA13 ASP 51 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 2ysqA13 ASP 52 H 0.00 -0.10 -0.13 -0.55 8.40 7.63 2ysqA13 ASP 52 HA 0.02 0.22 0.89 -0.75 4.63 5.01 2ysqA13 ASP 52 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 2ysqA13 ASP 52 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 2ysqA13 GLU 53 H 0.01 -0.17 -0.03 -0.55 8.60 7.86 2ysqA13 GLU 53 HA 0.02 0.14 0.61 -0.75 4.29 4.31 2ysqA13 GLU 53 HB2 0.01 -0.14 0.07 -0.04 2.09 1.99 2ysqA13 GLU 53 HB3 0.02 0.09 -0.05 -0.04 1.99 2.00 2ysqA13 GLU 53 HG2 0.07 0.10 0.06 -0.04 2.34 2.53 2ysqA13 GLU 53 HG3 0.05 0.07 0.07 -0.04 2.34 2.49 2ysqA13 GLU 54 H 0.00 0.28 0.25 -0.55 8.60 8.58 2ysqA13 GLU 54 HA -0.11 0.07 0.71 -0.75 4.29 4.20 2ysqA13 GLU 54 HB2 0.10 -0.00 -0.02 -0.04 2.09 2.12 2ysqA13 GLU 54 HB3 0.25 -0.05 0.14 -0.04 1.99 2.28 2ysqA13 GLU 54 HG2 0.14 -0.07 -0.05 -0.04 2.34 2.32 2ysqA13 GLU 54 HG3 0.06 0.03 0.12 -0.04 2.34 2.51 2ysqA13 GLY 55 H -0.91 0.36 0.32 -0.55 8.43 7.66 2ysqA13 GLY 55 HA2 -1.59 -0.01 0.34 -0.51 4.01 2.25 2ysqA13 GLY 55 HA3 -0.43 0.32 0.93 -0.51 4.01 4.33 2ysqA13 TRP 56 H 0.08 0.29 0.23 -0.55 7.97 8.02 2ysqA13 TRP 56 HA -0.16 0.02 1.03 -0.75 4.62 4.75 2ysqA13 TRP 56 HB2 0.14 -0.05 0.03 -0.04 3.23 3.32 2ysqA13 TRP 56 HB3 0.22 0.08 -0.02 -0.04 3.23 3.47 2ysqA13 TRP 56 HD1 -0.01 0.18 0.03 -0.04 7.22 7.38 2ysqA13 TRP 56 HE1 0.34 0.03 -0.02 -0.04 10.20 10.50 2ysqA13 TRP 56 HE3 0.37 0.04 -0.16 -0.04 7.59 7.79 2ysqA13 TRP 56 HZ2 0.27 0.01 -0.03 -0.04 7.44 7.65 2ysqA13 TRP 56 HZ3 0.26 0.03 -0.05 -0.04 7.13 7.33 2ysqA13 TRP 56 HH2 0.14 0.02 -0.03 -0.04 7.19 7.28 2ysqA13 PHE 57 H 0.34 0.37 0.25 -0.55 8.34 8.75 2ysqA13 PHE 57 HA 0.24 0.27 0.94 -0.75 4.62 5.32 2ysqA13 PHE 57 HB2 0.03 0.08 -0.06 -0.04 3.15 3.16 2ysqA13 PHE 57 HB3 -0.06 -0.05 -0.21 -0.04 3.06 2.70 2ysqA13 PHE 57 HD2 -0.06 0.01 -0.31 -0.04 7.28 6.87 2ysqA13 PHE 57 HE2 0.17 0.07 -0.51 -0.04 7.38 7.07 2ysqA13 PHE 57 HZ 0.47 -0.04 -0.22 -0.04 7.32 7.48 2ysqA13 PRO 58 HA -1.94 0.06 0.50 -0.51 4.44 2.55 2ysqA13 PRO 58 HB2 -0.58 -0.29 0.08 -0.04 2.28 1.45 2ysqA13 PRO 58 HB3 -0.94 0.10 0.12 -0.04 2.02 1.26 2ysqA13 PRO 58 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2ysqA13 PRO 58 HG3 -1.06 0.11 0.11 -0.04 2.03 1.15 2ysqA13 PRO 58 HD2 0.50 0.14 0.18 -0.04 3.68 4.46 2ysqA13 PRO 58 HD3 -0.12 0.20 0.19 -0.04 3.65 3.88 2ysqA13 ALA 59 H -1.53 0.24 0.28 -0.55 8.40 6.85 2ysqA13 ALA 59 HA -0.72 0.11 0.42 -0.75 4.34 3.40 2ysqA13 ALA 59 HB3 -1.70 0.06 0.12 -0.04 1.41 -0.17 2ysqA13 SER 60 H -0.61 -0.09 -0.37 -0.55 8.46 6.85 2ysqA13 SER 60 HA -0.19 0.26 0.85 -0.75 4.49 4.66 2ysqA13 SER 60 HB2 -0.28 0.00 0.04 -0.04 3.95 3.67 2ysqA13 SER 60 HB3 -0.06 -0.01 -0.00 -0.04 3.93 3.81 2ysqA13 PHE 61 H -0.06 -0.02 -0.18 -0.55 8.34 7.52 2ysqA13 PHE 61 HA -0.15 0.16 0.63 -0.75 4.62 4.51 2ysqA13 PHE 61 HB2 -0.20 -0.05 0.14 -0.04 3.15 3.00 2ysqA13 PHE 61 HB3 0.07 0.08 0.26 -0.04 3.06 3.42 2ysqA13 PHE 61 HD2 -0.04 -0.00 -0.18 -0.04 7.28 7.01 2ysqA13 PHE 61 HE2 0.01 0.02 -0.04 -0.04 7.38 7.32 2ysqA13 PHE 61 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 2ysqA13 VAL 62 H 0.03 0.35 -0.90 -0.55 8.24 7.16 2ysqA13 VAL 62 HA 0.20 0.02 0.67 -0.75 4.13 4.26 2ysqA13 VAL 62 HB 0.21 -0.10 -0.22 -0.04 2.12 1.97 2ysqA13 VAL 62 HG13 0.32 -0.03 -0.41 -0.04 0.97 0.81 2ysqA13 VAL 62 HG23 0.23 0.04 -0.24 -0.04 0.95 0.94 2ysqA13 ARG 63 H 0.18 0.68 0.31 -0.55 8.46 9.07 2ysqA13 ARG 63 HA 0.12 0.17 0.97 -0.75 4.34 4.85 2ysqA13 ARG 63 HB2 0.12 0.01 0.18 -0.04 1.90 2.16 2ysqA13 ARG 63 HB3 0.09 0.12 0.03 -0.04 1.80 2.00 2ysqA13 ARG 63 HG2 0.08 -0.03 -0.13 -0.04 1.67 1.56 2ysqA13 ARG 63 HG3 0.07 -0.00 0.00 -0.04 1.67 1.70 2ysqA13 ARG 63 HD2 0.06 0.02 0.12 -0.04 3.22 3.38 2ysqA13 ARG 63 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2ysqA13 LEU 64 H 0.16 0.16 0.17 -0.55 8.37 8.31 2ysqA13 LEU 64 HA 0.28 0.06 0.43 -0.75 4.35 4.36 2ysqA13 LEU 64 HB2 0.15 0.00 0.10 -0.04 1.64 1.85 2ysqA13 LEU 64 HB3 0.16 0.02 -0.07 -0.04 1.64 1.71 2ysqA13 LEU 64 HG 0.20 0.02 0.01 -0.04 1.64 1.83 2ysqA13 LEU 64 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.96 2ysqA13 LEU 64 HD23 0.35 0.01 -0.08 -0.04 0.89 1.12 2ysqA13 TRP 65 H 0.37 0.21 0.21 -0.55 7.97 8.21 2ysqA13 TRP 65 HA 0.02 0.13 0.64 -0.75 4.62 4.65 2ysqA13 TRP 65 HB2 0.00 -0.05 0.36 -0.04 3.23 3.51 2ysqA13 TRP 65 HB3 0.00 -0.05 0.17 -0.04 3.23 3.32 2ysqA13 TRP 65 HD1 0.02 -0.01 -0.10 -0.04 7.22 7.09 2ysqA13 TRP 65 HE1 -0.01 0.00 -0.55 -0.04 10.20 9.61 2ysqA13 TRP 65 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.54 2ysqA13 TRP 65 HZ2 -0.02 0.00 -0.08 -0.04 7.44 7.31 2ysqA13 TRP 65 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 2ysqA13 TRP 65 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.09 2ysqA13 VAL 66 H 0.07 0.45 0.10 -0.55 8.24 8.31 2ysqA13 VAL 66 HA 0.08 0.15 0.93 -0.75 4.13 4.54 2ysqA13 VAL 66 HB 0.05 0.03 -0.01 -0.04 2.12 2.15 2ysqA13 VAL 66 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 2ysqA13 VAL 66 HG23 0.08 0.00 -0.20 -0.04 0.95 0.79 2ysqA13 ASN 67 H 0.03 0.17 0.12 -0.55 8.53 8.31 2ysqA13 ASN 67 HA -0.02 0.19 0.95 -0.75 4.76 5.12 2ysqA13 ASN 67 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 2ysqA13 ASN 67 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.74 2ysqA13 ASN 67 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2ysqA13 ASN 67 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 2ysqA13 GLN 68 H -0.01 0.33 0.17 -0.55 8.47 8.42 2ysqA13 GLN 68 HA -0.00 0.03 0.48 -0.75 4.36 4.12 2ysqA13 GLN 68 HB2 0.01 0.03 -0.41 -0.04 2.15 1.73 2ysqA13 GLN 68 HB3 0.01 0.11 -0.10 -0.04 2.02 1.99 2ysqA13 GLN 68 HG2 0.00 -0.11 0.12 -0.04 2.40 2.38 2ysqA13 GLN 68 HG3 0.01 0.02 0.16 -0.04 2.39 2.54 2ysqA13 GLN 68 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 2ysqA13 GLN 68 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2ysqA13 GLU 69 H -0.00 0.07 0.13 -0.55 8.60 8.26 2ysqA13 GLU 69 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2ysqA13 GLU 69 HB2 -0.00 0.05 0.12 -0.04 2.09 2.23 2ysqA13 GLU 69 HB3 -0.00 -0.01 0.14 -0.04 1.99 2.08 2ysqA13 GLU 69 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2ysqA13 GLU 69 HG3 0.00 -0.08 0.06 -0.04 2.34 2.28 2ysqA13 ASP 70 H -0.01 0.13 0.20 -0.55 8.40 8.18 2ysqA13 ASP 70 HA -0.00 0.20 0.85 -0.75 4.63 4.93 2ysqA13 ASP 70 HB2 -0.00 0.04 0.05 -0.04 2.71 2.75 2ysqA13 ASP 70 HB3 -0.01 0.10 -0.00 -0.04 2.70 2.75 2ysqA13 GLU 71 H 0.00 0.15 0.14 -0.55 8.60 8.35 2ysqA13 GLU 71 HA 0.00 0.06 0.73 -0.75 4.29 4.32 2ysqA13 GLU 71 HB2 0.00 -0.02 0.09 -0.04 2.09 2.11 2ysqA13 GLU 71 HB3 0.00 -0.01 0.17 -0.04 1.99 2.11 2ysqA13 GLU 71 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2ysqA13 GLU 71 HG3 0.00 0.29 -0.11 -0.04 2.34 2.48 2ysqA13 VAL 72 H -0.00 0.09 0.18 -0.55 8.24 7.96 2ysqA13 VAL 72 HA -0.00 0.05 0.39 -0.75 4.13 3.82 2ysqA13 VAL 72 HB -0.00 -0.01 0.18 -0.04 2.12 2.25 2ysqA13 VAL 72 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 2ysqA13 VAL 72 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2ysqA13 GLU 73 H -0.00 0.10 0.15 -0.55 8.60 8.31 2ysqA13 GLU 73 HA -0.00 0.24 0.89 -0.75 4.29 4.67 2ysqA13 GLU 73 HB2 -0.00 -0.15 0.13 -0.04 2.09 2.04 2ysqA13 GLU 73 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.03 2ysqA13 GLU 73 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.30 2ysqA13 GLU 73 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 2ysqA13 GLU 74 H -0.00 0.07 0.16 -0.55 8.60 8.28 2ysqA13 GLU 74 HA -0.00 0.19 0.81 -0.75 4.29 4.54 2ysqA13 GLU 74 HB2 -0.00 0.07 0.05 -0.04 2.09 2.16 2ysqA13 GLU 74 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 2ysqA13 GLU 74 HG2 0.00 -0.22 0.22 -0.04 2.34 2.31 2ysqA13 GLU 74 HG3 -0.00 0.35 0.07 -0.04 2.34 2.72 2ysqA13 GLY 75 H -0.00 -0.05 0.14 -0.55 8.43 7.97 2ysqA13 GLY 75 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2ysqA13 GLY 75 HA3 -0.00 0.18 0.62 -0.51 4.01 4.30 2ysqA13 SER 76 H -0.00 -0.02 0.15 -0.55 8.46 8.05 2ysqA13 SER 76 HA -0.00 0.23 0.96 -0.75 4.49 4.93 2ysqA13 SER 76 HB2 -0.00 -0.07 -0.03 -0.04 3.95 3.81 2ysqA13 SER 76 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2ysqA13 GLY 77 H -0.00 -0.11 0.13 -0.55 8.43 7.91 2ysqA13 GLY 77 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 2ysqA13 GLY 77 HA3 -0.00 0.20 0.62 -0.51 4.01 4.32 2ysqA13 PRO 78 HA -0.00 0.08 0.39 -0.51 4.44 4.40 2ysqA13 PRO 78 HB2 -0.00 0.02 0.06 -0.04 2.28 2.31 2ysqA13 PRO 78 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2ysqA13 PRO 78 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 2ysqA13 PRO 78 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2ysqA13 PRO 78 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2ysqA13 PRO 78 HD3 -0.00 0.08 0.18 -0.04 3.65 3.86 2ysqA13 SER 79 H -0.00 0.26 0.15 -0.55 8.46 8.32 2ysqA13 SER 79 HA -0.00 0.06 0.43 -0.75 4.49 4.22 2ysqA13 SER 79 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.92 2ysqA13 SER 79 HB3 -0.00 0.27 -0.14 -0.04 3.93 4.02 2ysqA13 SER 80 H -0.00 0.16 0.12 -0.55 8.46 8.19 2ysqA13 SER 80 HA -0.00 0.03 0.34 -0.75 4.49 4.11 2ysqA13 SER 80 HB2 -0.00 0.17 -0.15 -0.04 3.95 3.93 2ysqA13 SER 80 HB3 -0.00 0.00 0.22 -0.04 3.93 4.12 2ysqA13 GLY 81 H -0.00 0.06 -0.17 -0.55 8.43 7.77 2ysqA13 GLY 81 HA2 -0.00 0.15 0.14 -0.51 4.01 3.78 2ysqA13 GLY 81 HA3 -0.00 0.03 0.11 -0.51 4.01 3.64