============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 18.902 -21.187 -17.331 -99.200 -91.000 PHE 5 1.000 21.365 -15.394 -17.657 -99.200 -91.000 TYR 30 0.840 20.731 -13.574 -6.066 -99.200 -91.000 HIS 45 0.900 11.302 -16.701 -12.319 -99.200 -91.000 TYR 63 0.840 21.876 -19.098 -21.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwlA1 PRO 2 HA -0.07 -0.10 0.23 -0.51 4.44 4.00 3iwlA1 PRO 2 HB2 -0.27 0.00 -0.10 -0.04 2.28 1.88 3iwlA1 PRO 2 HB3 -0.18 -0.07 0.04 -0.04 2.02 1.77 3iwlA1 PRO 2 HG2 0.08 -0.03 0.03 -0.04 2.03 2.07 3iwlA1 PRO 2 HG3 0.00 -0.04 0.06 -0.04 2.03 2.01 3iwlA1 PRO 2 HD2 0.07 0.21 0.21 -0.04 3.68 4.12 3iwlA1 PRO 2 HD3 0.02 -0.06 0.07 -0.04 3.65 3.64 3iwlA1 LYS 3 H -0.15 0.12 0.13 -0.55 8.42 7.98 3iwlA1 LYS 3 HA -0.01 0.30 1.05 -0.75 4.32 4.90 3iwlA1 LYS 3 HB2 -0.05 -0.06 0.16 -0.04 1.87 1.88 3iwlA1 LYS 3 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 3iwlA1 LYS 3 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 3iwlA1 LYS 3 HG3 -0.01 -0.02 -0.14 -0.04 1.46 1.25 3iwlA1 LYS 3 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3iwlA1 LYS 3 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 3iwlA1 LYS 3 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 3iwlA1 LYS 3 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 3iwlA1 HIS 4 H 0.16 0.81 0.35 -0.55 8.41 9.18 3iwlA1 HIS 4 HA 0.04 0.18 0.91 -0.75 4.63 5.02 3iwlA1 HIS 4 HB2 0.29 0.03 0.10 -0.04 3.26 3.65 3iwlA1 HIS 4 HB3 0.08 -0.01 -0.05 -0.04 3.20 3.18 3iwlA1 HIS 4 HD2 0.15 0.13 -0.13 -0.04 6.97 7.08 3iwlA1 HIS 4 HE1 0.08 -0.05 -0.05 -0.04 7.75 7.68 3iwlA1 GLU 5 H -0.13 0.69 0.32 -0.55 8.60 8.93 3iwlA1 GLU 5 HA 0.09 0.26 1.19 -0.75 4.29 5.07 3iwlA1 GLU 5 HB2 -0.03 -0.02 -0.04 -0.04 2.09 1.95 3iwlA1 GLU 5 HB3 -0.14 0.01 -0.02 -0.04 1.99 1.80 3iwlA1 GLU 5 HG2 -0.01 -0.00 -0.20 -0.04 2.34 2.09 3iwlA1 GLU 5 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 3iwlA1 PHE 6 H 0.24 0.76 0.41 -0.55 8.34 9.21 3iwlA1 PHE 6 HA 0.10 0.06 1.16 -0.75 4.62 5.18 3iwlA1 PHE 6 HB2 0.05 -0.02 0.04 -0.04 3.15 3.18 3iwlA1 PHE 6 HB3 0.06 0.13 -0.02 -0.04 3.06 3.19 3iwlA1 PHE 6 HD2 0.11 0.11 -0.21 -0.04 7.28 7.24 3iwlA1 PHE 6 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.17 3iwlA1 PHE 6 HZ -0.22 -0.02 -0.08 -0.04 7.32 6.96 3iwlA1 SER 7 H 0.16 0.46 0.27 -0.55 8.46 8.80 3iwlA1 SER 7 HA 0.07 0.35 1.00 -0.75 4.49 5.16 3iwlA1 SER 7 HB2 0.04 0.00 0.06 -0.04 3.95 4.02 3iwlA1 SER 7 HB3 0.07 -0.15 0.13 -0.04 3.93 3.94 3iwlA1 VAL 8 H 0.06 0.62 0.09 -0.55 8.24 8.45 3iwlA1 VAL 8 HA 0.04 0.32 0.87 -0.75 4.13 4.60 3iwlA1 VAL 8 HB 0.02 -0.07 -0.13 -0.04 2.12 1.90 3iwlA1 VAL 8 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.64 3iwlA1 VAL 8 HG23 0.03 -0.00 -0.35 -0.04 0.95 0.58 3iwlA1 ASP 9 H 0.01 0.53 0.07 -0.55 8.40 8.46 3iwlA1 ASP 9 HA 0.01 0.13 0.36 -0.75 4.63 4.39 3iwlA1 ASP 9 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 3iwlA1 ASP 9 HB3 0.01 -0.17 0.28 -0.04 2.70 2.78 3iwlA1 MET 10 H 0.01 0.54 0.31 -0.55 8.47 8.78 3iwlA1 MET 10 HA -0.00 0.01 0.61 -0.75 4.52 4.39 3iwlA1 MET 10 HB2 0.01 0.10 0.07 -0.04 2.15 2.29 3iwlA1 MET 10 HB3 0.01 -0.12 -0.16 -0.04 2.03 1.72 3iwlA1 MET 10 HG2 -0.01 0.01 -0.27 -0.04 2.63 2.32 3iwlA1 MET 10 HG3 0.00 0.05 -0.31 -0.04 2.56 2.26 3iwlA1 MET 10 HE3 0.03 0.06 -0.14 -0.04 2.10 2.01 3iwlA1 THR 11 H 0.00 0.03 0.18 -0.55 8.28 7.94 3iwlA1 THR 11 HA 0.00 0.27 0.88 -0.75 4.39 4.79 3iwlA1 THR 11 HB 0.00 -0.09 0.17 -0.04 4.32 4.36 3iwlA1 THR 11 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 3iwlA1 CYS 12 H 0.00 -0.04 0.13 -0.55 8.50 8.05 3iwlA1 CYS 12 HA 0.01 0.36 0.82 -0.75 4.58 5.01 3iwlA1 CYS 12 HB2 0.00 -0.18 0.23 -0.04 2.97 2.99 3iwlA1 CYS 12 HB3 0.00 0.21 -0.10 -0.04 2.97 3.04 3iwlA1 GLY 13 H 0.01 0.24 0.16 -0.55 8.43 8.30 3iwlA1 GLY 13 HA2 0.01 0.10 0.41 -0.51 4.01 4.02 3iwlA1 GLY 13 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 3iwlA1 GLY 14 H 0.00 0.11 -0.10 -0.55 8.43 7.90 3iwlA1 GLY 14 HA2 0.00 0.11 0.41 -0.51 4.01 4.02 3iwlA1 GLY 14 HA3 -0.00 0.10 0.28 -0.51 4.01 3.88 3iwlA1 CYS 15 H 0.00 0.08 -0.31 -0.55 8.50 7.72 3iwlA1 CYS 15 HA -0.01 0.16 0.54 -0.75 4.58 4.51 3iwlA1 CYS 15 HB2 0.00 0.15 0.10 -0.04 2.97 3.18 3iwlA1 CYS 15 HB3 -0.01 0.10 0.05 -0.04 2.97 3.08 3iwlA1 ALA 16 H 0.00 0.44 -0.04 -0.55 8.40 8.26 3iwlA1 ALA 16 HA 0.00 0.05 0.45 -0.75 4.34 4.09 3iwlA1 ALA 16 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3iwlA1 GLU 17 H 0.01 0.60 -0.07 -0.55 8.60 8.60 3iwlA1 GLU 17 HA 0.02 0.02 0.48 -0.75 4.29 4.05 3iwlA1 GLU 17 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 3iwlA1 GLU 17 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.95 3iwlA1 GLU 17 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 3iwlA1 GLU 17 HG3 0.01 0.13 0.05 -0.04 2.34 2.49 3iwlA1 ALA 18 H -0.01 0.39 -0.27 -0.55 8.40 7.96 3iwlA1 ALA 18 HA -0.03 0.02 0.44 -0.75 4.34 4.02 3iwlA1 ALA 18 HB3 -0.03 0.04 0.15 -0.04 1.41 1.53 3iwlA1 VAL 19 H -0.04 0.48 -0.15 -0.55 8.24 7.98 3iwlA1 VAL 19 HA -0.11 0.05 0.43 -0.75 4.13 3.75 3iwlA1 VAL 19 HB -0.06 0.10 0.12 -0.04 2.12 2.23 3iwlA1 VAL 19 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.57 3iwlA1 VAL 19 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.86 3iwlA1 SER 20 H -0.05 0.52 -0.18 -0.55 8.46 8.21 3iwlA1 SER 20 HA -0.31 -0.01 0.36 -0.75 4.49 3.77 3iwlA1 SER 20 HB2 0.11 -0.02 0.08 -0.04 3.95 4.08 3iwlA1 SER 20 HB3 0.03 0.11 0.18 -0.04 3.93 4.21 3iwlA1 ARG 21 H -0.04 0.61 -0.18 -0.55 8.46 8.29 3iwlA1 ARG 21 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 3iwlA1 ARG 21 HB2 -0.03 0.13 0.18 -0.04 1.90 2.13 3iwlA1 ARG 21 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 3iwlA1 ARG 21 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 3iwlA1 ARG 21 HG3 -0.00 0.18 0.04 -0.04 1.67 1.85 3iwlA1 ARG 21 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 3iwlA1 ARG 21 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3iwlA1 VAL 22 H -0.09 0.54 -0.11 -0.55 8.24 8.04 3iwlA1 VAL 22 HA -0.07 0.03 0.41 -0.75 4.13 3.75 3iwlA1 VAL 22 HB -0.10 -0.00 0.03 -0.04 2.12 2.01 3iwlA1 VAL 22 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 3iwlA1 VAL 22 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.79 3iwlA1 LEU 23 H -0.20 0.51 -0.23 -0.55 8.37 7.91 3iwlA1 LEU 23 HA -0.16 0.04 0.43 -0.75 4.35 3.90 3iwlA1 LEU 23 HB2 -0.66 0.09 0.06 -0.04 1.64 1.09 3iwlA1 LEU 23 HB3 -0.32 -0.07 -0.08 -0.04 1.64 1.12 3iwlA1 LEU 23 HG -0.31 0.14 -0.04 -0.04 1.64 1.39 3iwlA1 LEU 23 HD13 -0.60 -0.03 -0.18 -0.04 0.93 0.08 3iwlA1 LEU 23 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 3iwlA1 ASN 24 H -0.05 0.69 -0.06 -0.55 8.53 8.57 3iwlA1 ASN 24 HA 0.10 -0.04 0.45 -0.75 4.76 4.51 3iwlA1 ASN 24 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 3iwlA1 ASN 24 HB3 0.05 -0.05 -0.01 -0.04 2.79 2.73 3iwlA1 ASN 24 HD21 0.13 -0.07 -0.04 -0.04 7.03 7.00 3iwlA1 ASN 24 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.68 3iwlA1 LYS 25 H -0.03 0.50 -0.24 -0.55 8.42 8.10 3iwlA1 LYS 25 HA -0.00 0.00 0.43 -0.75 4.32 3.99 3iwlA1 LYS 25 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 3iwlA1 LYS 25 HB3 -0.04 0.10 0.13 -0.04 1.79 1.94 3iwlA1 LYS 25 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.32 3iwlA1 LYS 25 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.20 3iwlA1 LYS 25 HD2 -0.00 0.02 0.07 -0.04 1.69 1.74 3iwlA1 LYS 25 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 3iwlA1 LYS 25 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3iwlA1 LYS 25 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 3iwlA1 LEU 26 H -0.06 0.42 -0.17 -0.55 8.37 8.01 3iwlA1 LEU 26 HA -0.05 -0.04 0.48 -0.75 4.35 3.99 3iwlA1 LEU 26 HB2 -0.14 -0.03 0.11 -0.04 1.64 1.54 3iwlA1 LEU 26 HB3 -0.12 0.09 0.14 -0.04 1.64 1.71 3iwlA1 LEU 26 HG -0.35 0.21 -0.23 -0.04 1.64 1.24 3iwlA1 LEU 26 HD13 -0.23 -0.04 0.01 -0.04 0.93 0.63 3iwlA1 LEU 26 HD23 -0.53 -0.05 -0.11 -0.04 0.89 0.16 3iwlA1 GLY 27 H 0.02 0.42 -0.22 -0.55 8.43 8.10 3iwlA1 GLY 27 HA2 0.08 -0.01 0.34 -0.51 4.01 3.90 3iwlA1 GLY 27 HA3 0.08 0.09 0.47 -0.51 4.01 4.14 3iwlA1 GLY 28 H 0.09 0.11 0.15 -0.55 8.43 8.24 3iwlA1 GLY 28 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 3iwlA1 GLY 28 HA3 0.11 0.05 0.33 -0.51 4.01 3.99 3iwlA1 VAL 29 H 0.13 0.12 -0.10 -0.55 8.24 7.84 3iwlA1 VAL 29 HA 0.16 0.25 0.90 -0.75 4.13 4.70 3iwlA1 VAL 29 HB 0.23 -0.04 -0.17 -0.04 2.12 2.10 3iwlA1 VAL 29 HG13 0.13 0.05 -0.26 -0.04 0.97 0.85 3iwlA1 VAL 29 HG23 0.20 -0.04 -0.20 -0.04 0.95 0.87 3iwlA1 LYS 30 H 0.13 0.73 0.29 -0.55 8.42 9.02 3iwlA1 LYS 30 HA -0.02 0.13 0.86 -0.75 4.32 4.53 3iwlA1 LYS 30 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 3iwlA1 LYS 30 HB3 0.05 -0.01 0.26 -0.04 1.79 2.05 3iwlA1 LYS 30 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.24 3iwlA1 LYS 30 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 3iwlA1 LYS 30 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3iwlA1 LYS 30 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 3iwlA1 LYS 30 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 3iwlA1 LYS 30 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 3iwlA1 TYR 31 H -0.36 0.22 0.12 -0.55 8.29 7.72 3iwlA1 TYR 31 HA 0.05 0.34 1.26 -0.75 4.56 5.46 3iwlA1 TYR 31 HB2 0.04 0.04 -0.01 -0.04 3.06 3.09 3iwlA1 TYR 31 HB3 0.05 -0.04 -0.20 -0.04 2.98 2.75 3iwlA1 TYR 31 HD2 0.02 -0.04 -0.33 -0.04 7.15 6.77 3iwlA1 TYR 31 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 3iwlA1 ASP 32 H 0.18 0.60 0.37 -0.55 8.40 9.01 3iwlA1 ASP 32 HA 0.09 0.11 0.50 -0.75 4.63 4.57 3iwlA1 ASP 32 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 3iwlA1 ASP 32 HB3 0.02 0.05 -0.13 -0.04 2.70 2.60 3iwlA1 ILE 33 H 0.11 0.22 0.14 -0.55 8.25 8.17 3iwlA1 ILE 33 HA 0.09 0.22 0.91 -0.75 4.18 4.64 3iwlA1 ILE 33 HB 0.11 -0.02 0.13 -0.04 1.89 2.07 3iwlA1 ILE 33 HG12 0.05 0.05 -0.11 -0.04 1.49 1.44 3iwlA1 ILE 33 HG13 0.25 -0.09 -0.33 -0.04 1.21 1.01 3iwlA1 ILE 33 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 3iwlA1 ILE 33 HD13 0.08 0.03 -0.08 -0.04 0.88 0.87 3iwlA1 ASP 34 H 0.06 0.83 0.27 -0.55 8.40 9.01 3iwlA1 ASP 34 HA 0.03 0.12 0.85 -0.75 4.63 4.88 3iwlA1 ASP 34 HB2 0.03 0.04 -0.02 -0.04 2.71 2.73 3iwlA1 ASP 34 HB3 0.04 0.03 0.18 -0.04 2.70 2.91 3iwlA1 LEU 35 H 0.03 0.22 0.01 -0.55 8.37 8.08 3iwlA1 LEU 35 HA 0.02 0.07 0.33 -0.75 4.35 4.03 3iwlA1 LEU 35 HB2 0.02 -0.03 0.01 -0.04 1.64 1.59 3iwlA1 LEU 35 HB3 0.02 0.03 0.10 -0.04 1.64 1.74 3iwlA1 LEU 35 HG 0.01 0.10 -0.33 -0.04 1.64 1.38 3iwlA1 LEU 35 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 3iwlA1 LEU 35 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 3iwlA1 PRO 36 HA 0.01 0.12 0.45 -0.51 4.44 4.51 3iwlA1 PRO 36 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 3iwlA1 PRO 36 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3iwlA1 PRO 36 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 3iwlA1 PRO 36 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 3iwlA1 PRO 36 HD2 0.02 0.02 0.05 -0.04 3.68 3.73 3iwlA1 PRO 36 HD3 0.02 0.06 0.15 -0.04 3.65 3.84 3iwlA1 ASN 37 H 0.02 0.06 -0.40 -0.55 8.53 7.66 3iwlA1 ASN 37 HA 0.01 0.19 0.62 -0.75 4.76 4.82 3iwlA1 ASN 37 HB2 0.02 -0.04 0.01 -0.04 2.88 2.83 3iwlA1 ASN 37 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 3iwlA1 ASN 37 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3iwlA1 ASN 37 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 3iwlA1 LYS 38 H 0.02 0.29 -0.28 -0.55 8.42 7.90 3iwlA1 LYS 38 HA 0.02 0.01 0.44 -0.75 4.32 4.04 3iwlA1 LYS 38 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 3iwlA1 LYS 38 HB3 0.02 -0.01 0.22 -0.04 1.79 1.98 3iwlA1 LYS 38 HG2 0.01 0.08 0.20 -0.04 1.46 1.71 3iwlA1 LYS 38 HG3 0.01 0.09 -0.08 -0.04 1.46 1.44 3iwlA1 LYS 38 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.59 3iwlA1 LYS 38 HD3 0.01 -0.13 -0.01 -0.04 1.68 1.52 3iwlA1 LYS 38 HE2 0.01 0.17 -0.04 -0.04 2.99 3.09 3iwlA1 LYS 38 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 3iwlA1 LYS 39 H 0.04 0.43 0.10 -0.55 8.42 8.43 3iwlA1 LYS 39 HA 0.07 0.32 1.12 -0.75 4.32 5.08 3iwlA1 LYS 39 HB2 0.04 -0.12 -0.03 -0.04 1.87 1.72 3iwlA1 LYS 39 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.75 3iwlA1 LYS 39 HG2 0.03 0.02 -0.03 -0.04 1.46 1.44 3iwlA1 LYS 39 HG3 0.03 0.28 -0.41 -0.04 1.46 1.32 3iwlA1 LYS 39 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 3iwlA1 LYS 39 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.53 3iwlA1 LYS 39 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 3iwlA1 LYS 39 HE3 0.01 0.10 -0.02 -0.04 2.99 3.03 3iwlA1 VAL 40 H 0.13 0.69 0.34 -0.55 8.24 8.85 3iwlA1 VAL 40 HA 0.10 0.18 0.96 -0.75 4.13 4.62 3iwlA1 VAL 40 HB 0.12 -0.02 0.01 -0.04 2.12 2.18 3iwlA1 VAL 40 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 3iwlA1 VAL 40 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.66 3iwlA1 CYS 41 H 0.14 0.63 0.35 -0.55 8.50 9.07 3iwlA1 CYS 41 HA 0.17 0.28 1.14 -0.75 4.58 5.41 3iwlA1 CYS 41 HB2 0.07 -0.02 -0.00 -0.04 2.97 2.98 3iwlA1 CYS 41 HB3 0.09 -0.06 0.16 -0.04 2.97 3.12 3iwlA1 ILE 42 H 0.23 0.79 0.35 -0.55 8.25 9.07 3iwlA1 ILE 42 HA 0.21 0.22 1.08 -0.75 4.18 4.94 3iwlA1 ILE 42 HB 0.33 -0.04 0.05 -0.04 1.89 2.19 3iwlA1 ILE 42 HG12 0.14 0.02 -0.26 -0.04 1.49 1.34 3iwlA1 ILE 42 HG13 0.22 -0.10 -0.63 -0.04 1.21 0.66 3iwlA1 ILE 42 HG23 0.18 -0.01 -0.27 -0.04 0.93 0.79 3iwlA1 ILE 42 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.63 3iwlA1 GLU 43 H 0.13 0.81 0.40 -0.55 8.60 9.39 3iwlA1 GLU 43 HA 0.09 0.34 1.16 -0.75 4.29 5.13 3iwlA1 GLU 43 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 3iwlA1 GLU 43 HB3 0.06 -0.04 0.22 -0.04 1.99 2.19 3iwlA1 GLU 43 HG2 0.04 -0.02 -0.16 -0.04 2.34 2.15 3iwlA1 GLU 43 HG3 0.03 0.13 -0.05 -0.04 2.34 2.42 3iwlA1 SER 44 H 0.11 0.74 0.36 -0.55 8.46 9.12 3iwlA1 SER 44 HA 0.10 0.11 0.76 -0.75 4.49 4.71 3iwlA1 SER 44 HB2 0.21 0.01 -0.33 -0.04 3.95 3.80 3iwlA1 SER 44 HB3 0.24 0.05 -0.14 -0.04 3.93 4.04 3iwlA1 GLU 45 H 0.00 0.21 0.18 -0.55 8.60 8.45 3iwlA1 GLU 45 HA 0.05 0.25 0.93 -0.75 4.29 4.77 3iwlA1 GLU 45 HB2 -0.06 0.00 0.11 -0.04 2.09 2.10 3iwlA1 GLU 45 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.09 3iwlA1 GLU 45 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 3iwlA1 GLU 45 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3iwlA1 HIS 46 H 0.11 0.06 -0.10 -0.55 8.41 7.93 3iwlA1 HIS 46 HA 0.02 0.07 0.64 -0.75 4.63 4.61 3iwlA1 HIS 46 HB2 0.04 -0.00 -0.04 -0.04 3.26 3.22 3iwlA1 HIS 46 HB3 0.00 -0.04 -0.04 -0.04 3.20 3.08 3iwlA1 HIS 46 HD2 0.04 0.08 -0.04 -0.04 6.97 7.01 3iwlA1 HIS 46 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 3iwlA1 SER 47 H 0.10 0.09 0.13 -0.55 8.46 8.24 3iwlA1 SER 47 HA 0.05 0.18 0.50 -0.75 4.49 4.46 3iwlA1 SER 47 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 3iwlA1 SER 47 HB3 0.02 0.15 0.14 -0.04 3.93 4.21 3iwlA1 MET 48 H -0.09 0.21 0.13 -0.55 8.47 8.17 3iwlA1 MET 48 HA -0.34 0.14 0.44 -0.75 4.52 4.01 3iwlA1 MET 48 HB2 -0.52 0.08 0.09 -0.04 2.15 1.76 3iwlA1 MET 48 HB3 -0.24 -0.02 0.11 -0.04 2.03 1.84 3iwlA1 MET 48 HG2 -0.57 -0.00 -0.01 -0.04 2.63 2.00 3iwlA1 MET 48 HG3 -1.27 0.02 -0.02 -0.04 2.56 1.25 3iwlA1 MET 48 HE3 -0.33 0.01 -0.06 -0.04 2.10 1.68 3iwlA1 ASP 49 H -0.08 0.09 -0.19 -0.55 8.40 7.67 3iwlA1 ASP 49 HA -0.07 0.10 0.29 -0.75 4.63 4.20 3iwlA1 ASP 49 HB2 -0.03 -0.02 -0.03 -0.04 2.71 2.59 3iwlA1 ASP 49 HB3 -0.04 0.08 -0.03 -0.04 2.70 2.67 3iwlA1 THR 50 H -0.03 0.07 -0.28 -0.55 8.28 7.49 3iwlA1 THR 50 HA -0.06 0.08 0.40 -0.75 4.39 4.06 3iwlA1 THR 50 HB 0.02 0.05 0.07 -0.04 4.32 4.42 3iwlA1 THR 50 HG23 -0.11 0.03 -0.11 -0.04 1.22 0.99 3iwlA1 LEU 51 H -0.08 0.45 -0.28 -0.55 8.37 7.91 3iwlA1 LEU 51 HA -0.21 0.06 0.27 -0.75 4.35 3.72 3iwlA1 LEU 51 HB2 -0.02 0.06 0.03 -0.04 1.64 1.67 3iwlA1 LEU 51 HB3 -0.26 -0.03 -0.10 -0.04 1.64 1.21 3iwlA1 LEU 51 HG 0.01 0.12 -0.17 -0.04 1.64 1.56 3iwlA1 LEU 51 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.87 3iwlA1 LEU 51 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.65 3iwlA1 LEU 52 H -0.12 0.59 -0.18 -0.55 8.37 8.12 3iwlA1 LEU 52 HA -0.33 0.01 0.34 -0.75 4.35 3.62 3iwlA1 LEU 52 HB2 0.09 -0.02 0.03 -0.04 1.64 1.69 3iwlA1 LEU 52 HB3 -0.05 0.08 0.12 -0.04 1.64 1.75 3iwlA1 LEU 52 HG -0.03 0.02 -0.23 -0.04 1.64 1.36 3iwlA1 LEU 52 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 3iwlA1 LEU 52 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3iwlA1 ALA 53 H -0.10 0.55 -0.15 -0.55 8.40 8.15 3iwlA1 ALA 53 HA -0.07 0.01 0.33 -0.75 4.34 3.85 3iwlA1 ALA 53 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 3iwlA1 THR 54 H -0.15 0.55 -0.25 -0.55 8.28 7.88 3iwlA1 THR 54 HA -0.11 0.02 0.40 -0.75 4.39 3.94 3iwlA1 THR 54 HB -0.21 0.07 0.10 -0.04 4.32 4.24 3iwlA1 THR 54 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.80 3iwlA1 LEU 55 H -0.25 0.62 -0.10 -0.55 8.37 8.09 3iwlA1 LEU 55 HA -0.17 -0.01 0.35 -0.75 4.35 3.76 3iwlA1 LEU 55 HB2 -0.31 0.10 0.08 -0.04 1.64 1.47 3iwlA1 LEU 55 HB3 -0.19 -0.07 -0.06 -0.04 1.64 1.28 3iwlA1 LEU 55 HG -0.39 0.12 -0.01 -0.04 1.64 1.31 3iwlA1 LEU 55 HD13 -0.81 -0.02 -0.16 -0.04 0.93 -0.11 3iwlA1 LEU 55 HD23 -0.21 -0.02 -0.09 -0.04 0.89 0.53 3iwlA1 LYS 56 H -0.12 0.53 -0.27 -0.55 8.42 8.01 3iwlA1 LYS 56 HA -0.06 0.09 0.37 -0.75 4.32 3.97 3iwlA1 LYS 56 HB2 -0.06 0.13 0.10 -0.04 1.87 1.99 3iwlA1 LYS 56 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.68 3iwlA1 LYS 56 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 3iwlA1 LYS 56 HG3 -0.06 0.11 0.03 -0.04 1.46 1.50 3iwlA1 LYS 56 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.49 3iwlA1 LYS 56 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3iwlA1 LYS 56 HE2 0.00 -0.00 0.06 -0.04 2.99 3.01 3iwlA1 LYS 56 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 3iwlA1 LYS 57 H -0.08 0.44 -0.51 -0.55 8.42 7.71 3iwlA1 LYS 57 HA -0.04 0.01 0.42 -0.75 4.32 3.96 3iwlA1 LYS 57 HB2 -0.07 0.24 0.13 -0.04 1.87 2.12 3iwlA1 LYS 57 HB3 -0.05 -0.08 0.05 -0.04 1.79 1.67 3iwlA1 LYS 57 HG2 -0.05 -0.08 0.04 -0.04 1.46 1.33 3iwlA1 LYS 57 HG3 -0.07 0.23 0.09 -0.04 1.46 1.67 3iwlA1 LYS 57 HD2 -0.07 0.02 0.05 -0.04 1.69 1.65 3iwlA1 LYS 57 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.56 3iwlA1 LYS 57 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3iwlA1 LYS 57 HE3 -0.06 -0.00 -0.11 -0.04 2.99 2.78 3iwlA1 THR 58 H -0.07 0.47 -0.33 -0.55 8.28 7.81 3iwlA1 THR 58 HA -0.04 0.06 0.48 -0.75 4.39 4.13 3iwlA1 THR 58 HB -0.04 -0.10 0.04 -0.04 4.32 4.18 3iwlA1 THR 58 HG23 -0.07 0.02 -0.11 -0.04 1.22 1.01 3iwlA1 GLY 59 H -0.04 0.55 -0.45 -0.55 8.43 7.95 3iwlA1 GLY 59 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 3iwlA1 GLY 59 HA3 -0.02 0.05 0.52 -0.51 4.01 4.04 3iwlA1 LYS 60 H -0.03 0.03 -0.49 -0.55 8.42 7.37 3iwlA1 LYS 60 HA -0.01 0.07 0.51 -0.75 4.32 4.14 3iwlA1 LYS 60 HB2 -0.02 -0.01 -0.17 -0.04 1.87 1.63 3iwlA1 LYS 60 HB3 -0.01 -0.00 -0.05 -0.04 1.79 1.70 3iwlA1 LYS 60 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.26 3iwlA1 LYS 60 HG3 -0.01 -0.08 -0.21 -0.04 1.46 1.11 3iwlA1 LYS 60 HD2 -0.01 0.15 0.04 -0.04 1.69 1.83 3iwlA1 LYS 60 HD3 -0.01 0.02 -0.19 -0.04 1.68 1.46 3iwlA1 LYS 60 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.03 3iwlA1 LYS 60 HE3 -0.01 -0.21 0.04 -0.04 2.99 2.77 3iwlA1 THR 61 H 0.00 0.10 0.17 -0.55 8.28 8.01 3iwlA1 THR 61 HA 0.01 0.09 0.53 -0.75 4.39 4.26 3iwlA1 THR 61 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 3iwlA1 THR 61 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 3iwlA1 VAL 62 H 0.02 0.20 0.20 -0.55 8.24 8.12 3iwlA1 VAL 62 HA 0.06 0.39 1.06 -0.75 4.13 4.88 3iwlA1 VAL 62 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 3iwlA1 VAL 62 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 3iwlA1 VAL 62 HG23 -0.04 0.05 -0.35 -0.04 0.95 0.57 3iwlA1 SER 63 H 0.14 0.55 0.33 -0.55 8.46 8.93 3iwlA1 SER 63 HA 0.15 0.16 0.55 -0.75 4.49 4.60 3iwlA1 SER 63 HB2 0.08 -0.04 0.16 -0.04 3.95 4.11 3iwlA1 SER 63 HB3 0.07 0.07 0.02 -0.04 3.93 4.05 3iwlA1 TYR 64 H 0.18 0.19 0.18 -0.55 8.29 8.30 3iwlA1 TYR 64 HA -0.24 0.19 0.92 -0.75 4.56 4.67 3iwlA1 TYR 64 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 3iwlA1 TYR 64 HB3 -0.05 0.01 0.18 -0.04 2.98 3.09 3iwlA1 TYR 64 HD2 -0.68 0.08 0.03 -0.04 7.15 6.54 3iwlA1 TYR 64 HE2 -0.14 0.01 -0.02 -0.04 6.85 6.67 3iwlA1 LEU 65 H -0.37 0.70 0.41 -0.55 8.37 8.56 3iwlA1 LEU 65 HA -0.20 0.15 0.79 -0.75 4.35 4.34 3iwlA1 LEU 65 HB2 -0.17 0.00 -0.16 -0.04 1.64 1.28 3iwlA1 LEU 65 HB3 -0.13 0.00 0.07 -0.04 1.64 1.55 3iwlA1 LEU 65 HG -0.03 -0.13 -0.25 -0.04 1.64 1.19 3iwlA1 LEU 65 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.71 3iwlA1 LEU 65 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.68 3iwlA1 GLY 66 H -1.67 0.05 0.07 -0.55 8.43 6.33 3iwlA1 GLY 66 HA2 -1.08 -0.04 0.27 -0.51 4.01 2.66 3iwlA1 GLY 66 HA3 -0.41 0.23 0.58 -0.51 4.01 3.90 3iwlA1 LEU 67 H -0.11 0.10 0.10 -0.55 8.37 7.92 3iwlA1 LEU 67 HA -0.08 0.32 0.61 -0.75 4.35 4.45 3iwlA1 LEU 67 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.71 3iwlA1 LEU 67 HB3 -0.06 0.04 0.14 -0.04 1.64 1.72 3iwlA1 LEU 67 HG 0.15 -0.09 0.02 -0.04 1.64 1.68 3iwlA1 LEU 67 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 3iwlA1 LEU 67 HD23 -0.17 0.03 -0.02 -0.04 0.89 0.68