============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 12 1.000 120.413 2.613 1.872 -99.200 -91.000 HIS 15 0.900 118.080 11.260 -4.133 -99.200 -91.000 TRP 35 1.040 114.344 1.514 -9.523 -99.200 -91.000 TRP6 35 1.020 115.014 -0.700 -9.990 -99.200 -91.000 HIS 57 0.900 146.808 -0.220 3.551 -99.200 -91.000 TYR 66 0.840 134.145 1.333 -4.241 -99.200 -91.000 PHE 74 1.000 147.697 1.332 11.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfeA14 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 1xfeA14 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 1xfeA14 ASN 2 H -0.00 0.15 0.07 -0.55 8.53 8.20 1xfeA14 ASN 2 HA -0.00 0.18 0.92 -0.75 4.76 5.10 1xfeA14 ASN 2 HB2 -0.00 0.04 -0.01 -0.04 2.88 2.87 1xfeA14 ASN 2 HB3 -0.00 0.04 -0.11 -0.04 2.79 2.68 1xfeA14 ASN 2 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1xfeA14 ASN 2 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 1xfeA14 VAL 3 H -0.00 0.17 0.09 -0.55 8.24 7.95 1xfeA14 VAL 3 HA -0.00 0.07 0.56 -0.75 4.13 4.00 1xfeA14 VAL 3 HB -0.00 0.06 -0.03 -0.04 2.12 2.11 1xfeA14 VAL 3 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 1xfeA14 VAL 3 HG23 -0.00 0.00 0.00 -0.04 0.95 0.91 1xfeA14 THR 4 H -0.00 0.13 0.17 -0.55 8.28 8.03 1xfeA14 THR 4 HA -0.00 0.06 0.48 -0.75 4.39 4.18 1xfeA14 THR 4 HB -0.00 -0.11 0.08 -0.04 4.32 4.25 1xfeA14 THR 4 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 1xfeA14 LEU 5 H -0.00 0.18 0.14 -0.55 8.37 8.14 1xfeA14 LEU 5 HA -0.01 0.19 0.68 -0.75 4.35 4.45 1xfeA14 LEU 5 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1xfeA14 LEU 5 HB3 -0.01 0.03 0.17 -0.04 1.64 1.79 1xfeA14 LEU 5 HG -0.01 0.13 -0.15 -0.04 1.64 1.57 1xfeA14 LEU 5 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1xfeA14 LEU 5 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1xfeA14 CYS 6 H -0.01 -0.01 -0.57 -0.55 8.50 7.36 1xfeA14 CYS 6 HA -0.00 -0.07 0.30 -0.75 4.58 4.05 1xfeA14 CYS 6 HB2 -0.02 0.04 -0.48 -0.04 2.97 2.46 1xfeA14 CYS 6 HB3 -0.02 0.06 0.05 -0.04 2.97 3.02 1xfeA14 GLU 7 H 0.00 0.09 0.06 -0.55 8.60 8.21 1xfeA14 GLU 7 HA -0.00 0.23 0.91 -0.75 4.29 4.68 1xfeA14 GLU 7 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1xfeA14 GLU 7 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.91 1xfeA14 GLU 7 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1xfeA14 GLU 7 HG3 0.00 -0.01 0.18 -0.04 2.34 2.47 1xfeA14 GLY 8 H 0.00 0.23 0.10 -0.55 8.43 8.21 1xfeA14 GLY 8 HA2 0.01 0.08 0.32 -0.51 4.01 3.91 1xfeA14 GLY 8 HA3 0.01 0.16 0.69 -0.51 4.01 4.36 1xfeA14 PRO 9 HA 0.01 0.16 0.55 -0.51 4.44 4.65 1xfeA14 PRO 9 HB2 0.01 0.05 0.23 -0.04 2.28 2.53 1xfeA14 PRO 9 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1xfeA14 PRO 9 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 1xfeA14 PRO 9 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1xfeA14 PRO 9 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 1xfeA14 PRO 9 HD3 0.01 0.11 0.16 -0.04 3.65 3.88 1xfeA14 ASN 10 H 0.02 0.12 -0.81 -0.55 8.53 7.32 1xfeA14 ASN 10 HA 0.04 0.13 0.35 -0.75 4.76 4.53 1xfeA14 ASN 10 HB2 0.03 -0.14 0.21 -0.04 2.88 2.94 1xfeA14 ASN 10 HB3 0.02 0.26 0.11 -0.04 2.79 3.14 1xfeA14 ASN 10 HD21 0.02 -0.13 0.10 -0.04 7.03 6.98 1xfeA14 ASN 10 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1xfeA14 LYS 11 H 0.04 0.21 0.04 -0.55 8.42 8.16 1xfeA14 LYS 11 HA 0.07 0.26 0.91 -0.75 4.32 4.80 1xfeA14 LYS 11 HB2 0.01 0.09 -0.08 -0.04 1.87 1.85 1xfeA14 LYS 11 HB3 0.03 -0.06 0.00 -0.04 1.79 1.72 1xfeA14 LYS 11 HG2 0.02 0.02 -0.25 -0.04 1.46 1.22 1xfeA14 LYS 11 HG3 0.01 -0.03 -0.44 -0.04 1.46 0.96 1xfeA14 LYS 11 HD2 0.01 -0.09 -0.29 -0.04 1.69 1.28 1xfeA14 LYS 11 HD3 0.01 -0.07 -0.08 -0.04 1.68 1.50 1xfeA14 LYS 11 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 1xfeA14 LYS 11 HE3 0.01 0.28 0.06 -0.04 2.99 3.30 1xfeA14 PHE 12 H 0.12 0.39 0.32 -0.55 8.34 8.62 1xfeA14 PHE 12 HA -0.00 0.15 0.64 -0.75 4.62 4.66 1xfeA14 PHE 12 HB2 -0.01 -0.01 -0.54 -0.04 3.15 2.55 1xfeA14 PHE 12 HB3 -0.01 -0.07 -0.33 -0.04 3.06 2.61 1xfeA14 PHE 12 HD2 -0.00 -0.05 -0.27 -0.04 7.28 6.92 1xfeA14 PHE 12 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 1xfeA14 PHE 12 HZ -0.00 0.12 0.01 -0.04 7.32 7.40 1xfeA14 LYS 13 H -0.50 0.25 0.07 -0.55 8.42 7.69 1xfeA14 LYS 13 HA 0.05 0.49 0.94 -0.75 4.32 5.04 1xfeA14 LYS 13 HB2 -0.01 0.08 -0.22 -0.04 1.87 1.67 1xfeA14 LYS 13 HB3 -0.04 0.01 -0.21 -0.04 1.79 1.51 1xfeA14 LYS 13 HG2 -0.11 0.07 -0.06 -0.04 1.46 1.32 1xfeA14 LYS 13 HG3 -0.28 -0.06 0.14 -0.04 1.46 1.22 1xfeA14 LYS 13 HD2 -0.10 0.04 0.02 -0.04 1.69 1.61 1xfeA14 LYS 13 HD3 -0.04 -0.24 -0.00 -0.04 1.68 1.36 1xfeA14 LYS 13 HE2 0.02 0.12 -0.12 -0.04 2.99 2.97 1xfeA14 LYS 13 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.87 1xfeA14 CYS 14 H 0.09 0.48 0.01 -0.55 8.50 8.54 1xfeA14 CYS 14 HA 0.21 0.11 0.35 -0.75 4.58 4.49 1xfeA14 CYS 14 HB2 0.05 -0.06 0.25 -0.04 2.97 3.18 1xfeA14 CYS 14 HB3 0.07 -0.22 0.14 -0.04 2.97 2.91 1xfeA14 HIS 15 H 0.12 0.85 -0.02 -0.55 8.41 8.81 1xfeA14 HIS 15 HA -0.00 0.13 0.33 -0.75 4.63 4.33 1xfeA14 HIS 15 HB2 0.05 0.07 0.02 -0.04 3.26 3.36 1xfeA14 HIS 15 HB3 0.06 -0.14 -0.05 -0.04 3.20 3.02 1xfeA14 HIS 15 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 1xfeA14 HIS 15 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 1xfeA14 SER 16 H -0.11 0.12 0.41 -0.55 8.46 8.33 1xfeA14 SER 16 HA -0.12 0.22 0.75 -0.75 4.49 4.58 1xfeA14 SER 16 HB2 -0.51 -0.04 0.15 -0.04 3.95 3.51 1xfeA14 SER 16 HB3 -0.14 -0.06 0.18 -0.04 3.93 3.88 1xfeA14 GLY 17 H 0.02 0.07 -1.03 -0.55 8.43 6.94 1xfeA14 GLY 17 HA2 -0.00 0.22 0.88 -0.51 4.01 4.60 1xfeA14 GLY 17 HA3 0.02 -0.17 0.39 -0.51 4.01 3.74 1xfeA14 GLU 18 H 0.02 0.06 0.14 -0.55 8.60 8.27 1xfeA14 GLU 18 HA 0.01 0.28 0.88 -0.75 4.29 4.71 1xfeA14 GLU 18 HB2 0.01 -0.08 0.22 -0.04 2.09 2.20 1xfeA14 GLU 18 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1xfeA14 GLU 18 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1xfeA14 GLU 18 HG3 0.01 0.00 -0.15 -0.04 2.34 2.16 1xfeA14 CYS 19 H 0.01 0.11 0.17 -0.55 8.50 8.25 1xfeA14 CYS 19 HA 0.04 0.31 0.69 -0.75 4.58 4.85 1xfeA14 CYS 19 HB2 0.01 -0.02 0.16 -0.04 2.97 3.08 1xfeA14 CYS 19 HB3 0.02 0.02 0.03 -0.04 2.97 3.00 1xfeA14 ILE 20 H 0.09 0.69 0.49 -0.55 8.25 8.96 1xfeA14 ILE 20 HA 0.02 0.14 0.71 -0.75 4.18 4.30 1xfeA14 ILE 20 HB 0.01 -0.06 0.11 -0.04 1.89 1.90 1xfeA14 ILE 20 HG12 0.15 0.19 -0.15 -0.04 1.49 1.64 1xfeA14 ILE 20 HG13 0.11 0.04 -0.40 -0.04 1.21 0.92 1xfeA14 ILE 20 HG23 0.01 0.07 -0.18 -0.04 0.93 0.79 1xfeA14 ILE 20 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1xfeA14 THR 21 H 0.01 0.14 0.14 -0.55 8.28 8.01 1xfeA14 THR 21 HA 0.04 0.31 0.84 -0.75 4.39 4.83 1xfeA14 THR 21 HB 0.01 0.08 0.15 -0.04 4.32 4.52 1xfeA14 THR 21 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1xfeA14 LEU 22 H 0.05 0.45 0.09 -0.55 8.37 8.41 1xfeA14 LEU 22 HA -0.11 0.09 0.28 -0.75 4.35 3.85 1xfeA14 LEU 22 HB2 0.05 0.03 -0.01 -0.04 1.64 1.66 1xfeA14 LEU 22 HB3 0.16 0.09 -0.14 -0.04 1.64 1.71 1xfeA14 LEU 22 HG 0.03 -0.10 0.06 -0.04 1.64 1.58 1xfeA14 LEU 22 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 1xfeA14 LEU 22 HD23 0.06 0.01 -0.00 -0.04 0.89 0.91 1xfeA14 ASP 23 H -0.02 0.04 -0.25 -0.55 8.40 7.62 1xfeA14 ASP 23 HA -0.03 0.10 0.34 -0.75 4.63 4.29 1xfeA14 ASP 23 HB2 -0.03 -0.13 0.07 -0.04 2.71 2.58 1xfeA14 ASP 23 HB3 -0.02 0.07 -0.03 -0.04 2.70 2.68 1xfeA14 LYS 24 H -0.05 0.06 -0.18 -0.55 8.42 7.69 1xfeA14 LYS 24 HA -0.06 0.11 0.29 -0.75 4.32 3.90 1xfeA14 LYS 24 HB2 -0.08 -0.03 0.11 -0.04 1.87 1.83 1xfeA14 LYS 24 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.74 1xfeA14 LYS 24 HG2 -0.06 -0.02 -0.01 -0.04 1.46 1.34 1xfeA14 LYS 24 HG3 -0.05 -0.10 0.00 -0.04 1.46 1.27 1xfeA14 LYS 24 HD2 -0.12 0.19 -0.35 -0.04 1.69 1.37 1xfeA14 LYS 24 HD3 -0.12 -0.08 -0.32 -0.04 1.68 1.12 1xfeA14 LYS 24 HE2 -0.04 -0.21 0.05 -0.04 2.99 2.74 1xfeA14 LYS 24 HE3 -0.06 0.08 -0.13 -0.04 2.99 2.84 1xfeA14 VAL 25 H -0.12 0.39 -1.41 -0.55 8.24 6.55 1xfeA14 VAL 25 HA -0.27 -0.10 0.31 -0.75 4.13 3.31 1xfeA14 VAL 25 HB -0.17 0.36 0.18 -0.04 2.12 2.45 1xfeA14 VAL 25 HG13 -0.15 -0.02 -0.22 -0.04 0.97 0.53 1xfeA14 VAL 25 HG23 -0.64 -0.06 0.02 -0.04 0.95 0.23 1xfeA14 CYS 26 H -0.17 0.37 0.20 -0.55 8.50 8.36 1xfeA14 CYS 26 HA -0.05 -0.08 0.37 -0.75 4.58 4.06 1xfeA14 CYS 26 HB2 -0.06 -0.11 -0.46 -0.04 2.97 2.30 1xfeA14 CYS 26 HB3 -0.03 -0.02 0.21 -0.04 2.97 3.09 1xfeA14 ASN 27 H -0.11 0.04 -0.14 -0.55 8.53 7.77 1xfeA14 ASN 27 HA -0.05 0.12 0.36 -0.75 4.76 4.45 1xfeA14 ASN 27 HB2 -0.06 -0.24 0.15 -0.04 2.88 2.68 1xfeA14 ASN 27 HB3 -0.08 0.19 0.05 -0.04 2.79 2.90 1xfeA14 ASN 27 HD21 -0.09 -0.07 -0.07 -0.04 7.03 6.76 1xfeA14 ASN 27 HD22 -0.15 0.00 -0.34 -0.04 7.74 7.22 1xfeA14 MET 28 H -0.03 0.07 0.13 -0.55 8.47 8.09 1xfeA14 MET 28 HA 0.02 0.22 0.65 -0.75 4.52 4.65 1xfeA14 MET 28 HB2 -0.00 -0.00 0.09 -0.04 2.15 2.19 1xfeA14 MET 28 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.95 1xfeA14 MET 28 HG2 0.01 -0.03 0.01 -0.04 2.63 2.58 1xfeA14 MET 28 HG3 0.03 0.02 0.12 -0.04 2.56 2.69 1xfeA14 MET 28 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 1xfeA14 ALA 29 H -0.06 -0.03 -0.06 -0.55 8.40 7.71 1xfeA14 ALA 29 HA -0.02 0.22 0.85 -0.75 4.34 4.64 1xfeA14 ALA 29 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1xfeA14 ARG 30 H -0.09 0.11 0.12 -0.55 8.46 8.05 1xfeA14 ARG 30 HA -0.63 0.04 0.48 -0.75 4.34 3.48 1xfeA14 ARG 30 HB2 -0.07 -0.00 0.15 -0.04 1.90 1.94 1xfeA14 ARG 30 HB3 -0.16 0.03 -0.06 -0.04 1.80 1.57 1xfeA14 ARG 30 HG2 -0.99 -0.03 0.08 -0.04 1.67 0.69 1xfeA14 ARG 30 HG3 0.21 0.02 0.04 -0.04 1.67 1.90 1xfeA14 ARG 30 HD2 -0.34 0.19 0.11 -0.04 3.22 3.14 1xfeA14 ARG 30 HD3 0.36 0.01 0.06 -0.04 3.22 3.60 1xfeA14 ASP 31 H -0.50 -0.05 0.22 -0.55 8.40 7.53 1xfeA14 ASP 31 HA -0.15 0.24 0.85 -0.75 4.63 4.82 1xfeA14 ASP 31 HB2 -0.23 0.01 -0.05 -0.04 2.71 2.40 1xfeA14 ASP 31 HB3 -0.14 -0.06 -0.10 -0.04 2.70 2.35 1xfeA14 CYS 32 H -0.39 -0.03 0.20 -0.55 8.50 7.73 1xfeA14 CYS 32 HA -0.08 0.31 0.84 -0.75 4.58 4.89 1xfeA14 CYS 32 HB2 -0.09 -0.20 0.03 -0.04 2.97 2.67 1xfeA14 CYS 32 HB3 -0.02 -0.05 0.23 -0.04 2.97 3.09 1xfeA14 ARG 33 H -0.00 0.11 0.20 -0.55 8.46 8.21 1xfeA14 ARG 33 HA 0.10 0.27 0.82 -0.75 4.34 4.77 1xfeA14 ARG 33 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 1xfeA14 ARG 33 HB3 0.03 -0.01 0.13 -0.04 1.80 1.91 1xfeA14 ARG 33 HG2 0.04 0.04 -0.05 -0.04 1.67 1.66 1xfeA14 ARG 33 HG3 0.11 0.02 -0.01 -0.04 1.67 1.75 1xfeA14 ARG 33 HD2 0.06 0.02 0.01 -0.04 3.22 3.28 1xfeA14 ARG 33 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 1xfeA14 ASP 34 H 0.07 0.04 0.14 -0.55 8.40 8.11 1xfeA14 ASP 34 HA 0.15 0.23 0.46 -0.75 4.63 4.71 1xfeA14 ASP 34 HB2 0.10 0.05 0.13 -0.04 2.71 2.95 1xfeA14 ASP 34 HB3 0.20 0.04 0.02 -0.04 2.70 2.92 1xfeA14 TRP 35 H 0.12 -0.07 -0.62 -0.55 7.97 6.85 1xfeA14 TRP 35 HA 0.03 -0.08 0.16 -0.75 4.62 3.98 1xfeA14 TRP 35 HB2 0.03 0.25 -0.39 -0.04 3.23 3.08 1xfeA14 TRP 35 HB3 0.02 0.04 0.13 -0.04 3.23 3.39 1xfeA14 TRP 35 HD1 0.01 0.32 -0.16 -0.04 7.22 7.35 1xfeA14 TRP 35 HE1 0.01 0.01 0.03 -0.04 10.20 10.21 1xfeA14 TRP 35 HE3 0.01 0.18 0.12 -0.04 7.59 7.86 1xfeA14 TRP 35 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1xfeA14 TRP 35 HZ3 -0.00 0.07 0.01 -0.04 7.13 7.16 1xfeA14 TRP 35 HH2 0.00 0.04 -0.04 -0.04 7.19 7.14 1xfeA14 SER 36 H 0.18 -0.08 -0.61 -0.55 8.46 7.40 1xfeA14 SER 36 HA 0.17 0.22 0.32 -0.75 4.49 4.44 1xfeA14 SER 36 HB2 0.22 -0.09 -0.12 -0.04 3.95 3.92 1xfeA14 SER 36 HB3 0.16 0.12 0.02 -0.04 3.93 4.19 1xfeA14 ASP 37 H 0.07 -0.14 -0.34 -0.55 8.40 7.44 1xfeA14 ASP 37 HA -0.11 0.21 0.47 -0.75 4.63 4.45 1xfeA14 ASP 37 HB2 0.02 -0.05 -0.11 -0.04 2.71 2.52 1xfeA14 ASP 37 HB3 -0.12 -0.10 -0.08 -0.04 2.70 2.36 1xfeA14 GLU 38 H -0.04 -0.11 -0.42 -0.55 8.60 7.48 1xfeA14 GLU 38 HA -0.05 0.16 0.82 -0.75 4.29 4.46 1xfeA14 GLU 38 HB2 -0.37 -0.10 0.13 -0.04 2.09 1.71 1xfeA14 GLU 38 HB3 -0.07 0.15 0.05 -0.04 1.99 2.08 1xfeA14 GLU 38 HG2 -0.44 0.20 -0.03 -0.04 2.34 2.02 1xfeA14 GLU 38 HG3 -0.19 -0.00 -0.09 -0.04 2.34 2.02 1xfeA14 PRO 39 HA 0.15 0.09 0.50 -0.51 4.44 4.67 1xfeA14 PRO 39 HB2 0.06 -0.19 0.14 -0.04 2.28 2.25 1xfeA14 PRO 39 HB3 0.08 0.10 0.07 -0.04 2.02 2.23 1xfeA14 PRO 39 HG2 0.03 0.20 0.18 -0.04 2.03 2.40 1xfeA14 PRO 39 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 1xfeA14 PRO 39 HD2 -0.02 0.15 0.04 -0.04 3.68 3.81 1xfeA14 PRO 39 HD3 0.02 0.12 -0.75 -0.04 3.65 3.00 1xfeA14 ILE 40 H 0.18 0.35 0.28 -0.55 8.25 8.50 1xfeA14 ILE 40 HA 0.09 0.13 0.31 -0.75 4.18 3.96 1xfeA14 ILE 40 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1xfeA14 ILE 40 HG12 0.23 0.06 0.04 -0.04 1.49 1.78 1xfeA14 ILE 40 HG13 0.25 0.08 0.18 -0.04 1.21 1.67 1xfeA14 ILE 40 HG23 0.05 0.01 0.01 -0.04 0.93 0.95 1xfeA14 ILE 40 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1xfeA14 LYS 41 H 0.06 0.00 -0.45 -0.55 8.42 7.48 1xfeA14 LYS 41 HA 0.04 0.15 0.53 -0.75 4.32 4.29 1xfeA14 LYS 41 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 1xfeA14 LYS 41 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 1xfeA14 LYS 41 HG2 0.04 0.02 0.05 -0.04 1.46 1.53 1xfeA14 LYS 41 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1xfeA14 LYS 41 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1xfeA14 LYS 41 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1xfeA14 LYS 41 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 1xfeA14 LYS 41 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 1xfeA14 GLU 42 H 0.05 0.28 -0.19 -0.55 8.60 8.19 1xfeA14 GLU 42 HA 0.06 0.07 0.67 -0.75 4.29 4.34 1xfeA14 GLU 42 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1xfeA14 GLU 42 HB3 0.03 -0.13 -0.17 -0.04 1.99 1.69 1xfeA14 GLU 42 HG2 0.03 -0.06 -0.05 -0.04 2.34 2.22 1xfeA14 GLU 42 HG3 0.03 -0.08 -0.14 -0.04 2.34 2.11 1xfeA14 CYS 43 H 0.04 0.16 -0.41 -0.55 8.50 7.75 1xfeA14 CYS 43 HA 0.02 0.04 0.60 -0.75 4.58 4.49 1xfeA14 CYS 43 HB2 0.04 0.11 0.14 -0.04 2.97 3.22 1xfeA14 CYS 43 HB3 0.03 -0.04 -0.01 -0.04 2.97 2.90 1xfeA14 GLY 44 H 0.02 0.17 0.22 -0.55 8.43 8.29 1xfeA14 GLY 44 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 1xfeA14 GLY 44 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 1xfeA14 THR 45 H 0.04 0.21 -0.98 -0.55 8.28 7.00 1xfeA14 THR 45 HA 0.03 0.08 0.39 -0.75 4.39 4.13 1xfeA14 THR 45 HB 0.08 -0.18 0.08 -0.04 4.32 4.26 1xfeA14 THR 45 HG23 0.04 0.04 -0.00 -0.04 1.22 1.26 1xfeA14 ASN 46 H 0.01 0.31 0.16 -0.55 8.53 8.47 1xfeA14 ASN 46 HA 0.01 0.02 0.44 -0.75 4.76 4.48 1xfeA14 ASN 46 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 1xfeA14 ASN 46 HB3 -0.00 0.05 0.18 -0.04 2.79 2.98 1xfeA14 ASN 46 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 1xfeA14 ASN 46 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1xfeA14 GLU 47 H 0.01 0.69 0.05 -0.55 8.60 8.81 1xfeA14 GLU 47 HA -0.06 0.17 0.49 -0.75 4.29 4.13 1xfeA14 GLU 47 HB2 -0.16 -0.03 0.02 -0.04 2.09 1.89 1xfeA14 GLU 47 HB3 -0.18 0.03 0.02 -0.04 1.99 1.82 1xfeA14 GLU 47 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 1xfeA14 GLU 47 HG3 0.04 -0.08 -0.30 -0.04 2.34 1.97 1xfeA14 CYS 48 H -0.08 0.11 -0.06 -0.55 8.50 7.91 1xfeA14 CYS 48 HA -0.22 0.06 0.38 -0.75 4.58 4.05 1xfeA14 CYS 48 HB2 -0.03 -0.12 0.13 -0.04 2.97 2.91 1xfeA14 CYS 48 HB3 -0.04 0.10 -0.06 -0.04 2.97 2.92 1xfeA14 LEU 49 H -0.04 0.14 -0.09 -0.55 8.37 7.84 1xfeA14 LEU 49 HA -0.03 0.07 0.19 -0.75 4.35 3.82 1xfeA14 LEU 49 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 1xfeA14 LEU 49 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1xfeA14 LEU 49 HG -0.01 -0.08 0.06 -0.04 1.64 1.56 1xfeA14 LEU 49 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1xfeA14 LEU 49 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1xfeA14 ASP 50 H -0.06 -0.12 -1.57 -0.55 8.40 6.10 1xfeA14 ASP 50 HA -0.03 0.02 0.27 -0.75 4.63 4.14 1xfeA14 ASP 50 HB2 -0.06 0.03 0.18 -0.04 2.71 2.83 1xfeA14 ASP 50 HB3 -0.08 0.15 0.02 -0.04 2.70 2.75 1xfeA14 ASN 51 H -0.05 0.16 -0.72 -0.55 8.53 7.37 1xfeA14 ASN 51 HA -0.03 0.23 0.80 -0.75 4.76 5.01 1xfeA14 ASN 51 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.90 1xfeA14 ASN 51 HB3 -0.05 0.13 -0.12 -0.04 2.79 2.72 1xfeA14 ASN 51 HD21 -0.03 0.10 -0.09 -0.04 7.03 6.97 1xfeA14 ASN 51 HD22 -0.06 -0.05 -0.50 -0.04 7.74 7.10 1xfeA14 ASN 52 H -0.02 0.08 0.07 -0.55 8.53 8.11 1xfeA14 ASN 52 HA -0.01 0.17 0.60 -0.75 4.76 4.76 1xfeA14 ASN 52 HB2 0.01 0.11 0.04 -0.04 2.88 3.00 1xfeA14 ASN 52 HB3 -0.00 -0.01 0.06 -0.04 2.79 2.79 1xfeA14 ASN 52 HD21 0.03 0.52 -0.51 -0.04 7.03 7.03 1xfeA14 ASN 52 HD22 0.01 -0.14 -0.66 -0.04 7.74 6.90 1xfeA14 GLY 53 H -0.02 -0.18 -0.08 -0.55 8.43 7.60 1xfeA14 GLY 53 HA2 -0.01 0.17 0.18 -0.51 4.01 3.85 1xfeA14 GLY 53 HA3 0.02 0.18 -0.11 -0.51 4.01 3.58 1xfeA14 GLY 54 H -0.06 0.06 0.01 -0.55 8.43 7.90 1xfeA14 GLY 54 HA2 -0.18 0.29 0.54 -0.51 4.01 4.15 1xfeA14 GLY 54 HA3 -0.12 -0.05 0.48 -0.51 4.01 3.80 1xfeA14 CYS 55 H -0.03 0.17 -1.24 -0.55 8.50 6.85 1xfeA14 CYS 55 HA -0.02 0.18 0.69 -0.75 4.58 4.68 1xfeA14 CYS 55 HB2 -0.01 -0.10 -0.01 -0.04 2.97 2.81 1xfeA14 CYS 55 HB3 -0.00 0.11 0.13 -0.04 2.97 3.17 1xfeA14 SER 56 H -0.01 0.03 -0.22 -0.55 8.46 7.71 1xfeA14 SER 56 HA 0.04 0.07 0.38 -0.75 4.49 4.22 1xfeA14 SER 56 HB2 -0.14 0.33 -0.07 -0.04 3.95 4.02 1xfeA14 SER 56 HB3 -0.17 -0.04 0.02 -0.04 3.93 3.69 1xfeA14 HIS 57 H -0.04 0.17 0.09 -0.55 8.41 8.08 1xfeA14 HIS 57 HA -0.04 0.26 0.90 -0.75 4.63 4.99 1xfeA14 HIS 57 HB2 -0.06 0.01 0.25 -0.04 3.26 3.42 1xfeA14 HIS 57 HB3 -0.07 0.02 0.08 -0.04 3.20 3.19 1xfeA14 HIS 57 HD2 -0.21 0.01 0.05 -0.04 6.97 6.77 1xfeA14 HIS 57 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1xfeA14 VAL 58 H 0.07 0.28 0.15 -0.55 8.24 8.20 1xfeA14 VAL 58 HA 0.02 0.19 0.94 -0.75 4.13 4.52 1xfeA14 VAL 58 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 1xfeA14 VAL 58 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1xfeA14 VAL 58 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 1xfeA14 CYS 59 H 0.00 0.21 0.06 -0.55 8.50 8.23 1xfeA14 CYS 59 HA 0.03 -0.01 1.17 -0.75 4.58 5.02 1xfeA14 CYS 59 HB2 -0.00 -0.07 0.04 -0.04 2.97 2.89 1xfeA14 CYS 59 HB3 -0.04 0.04 0.13 -0.04 2.97 3.06 1xfeA14 ASN 60 H 0.05 0.42 0.17 -0.55 8.53 8.62 1xfeA14 ASN 60 HA 0.03 0.09 0.74 -0.75 4.76 4.87 1xfeA14 ASN 60 HB2 0.04 0.01 0.02 -0.04 2.88 2.91 1xfeA14 ASN 60 HB3 0.05 -0.02 0.04 -0.04 2.79 2.82 1xfeA14 ASN 60 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 1xfeA14 ASN 60 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1xfeA14 ASP 61 H 0.04 0.20 0.16 -0.55 8.40 8.25 1xfeA14 ASP 61 HA 0.16 0.01 0.80 -0.75 4.63 4.84 1xfeA14 ASP 61 HB2 0.03 -0.12 0.15 -0.04 2.71 2.73 1xfeA14 ASP 61 HB3 0.05 0.07 0.06 -0.04 2.70 2.83 1xfeA14 LEU 62 H 0.09 0.31 0.16 -0.55 8.37 8.38 1xfeA14 LEU 62 HA 0.03 0.14 0.78 -0.75 4.35 4.55 1xfeA14 LEU 62 HB2 0.04 0.53 0.17 -0.04 1.64 2.34 1xfeA14 LEU 62 HB3 0.03 -0.14 0.06 -0.04 1.64 1.55 1xfeA14 LEU 62 HG 0.05 0.01 -0.11 -0.04 1.64 1.55 1xfeA14 LEU 62 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1xfeA14 LEU 62 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1xfeA14 LYS 63 H 0.01 0.17 0.15 -0.55 8.42 8.20 1xfeA14 LYS 63 HA 0.02 0.11 0.56 -0.75 4.32 4.26 1xfeA14 LYS 63 HB2 -0.03 0.04 -0.05 -0.04 1.87 1.79 1xfeA14 LYS 63 HB3 -0.01 0.05 0.10 -0.04 1.79 1.88 1xfeA14 LYS 63 HG2 -0.01 0.07 0.09 -0.04 1.46 1.57 1xfeA14 LYS 63 HG3 0.00 -0.08 0.12 -0.04 1.46 1.47 1xfeA14 LYS 63 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.68 1xfeA14 LYS 63 HD3 -0.01 -0.11 0.12 -0.04 1.68 1.64 1xfeA14 LYS 63 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 1xfeA14 LYS 63 HE3 -0.03 0.16 0.04 -0.04 2.99 3.11 1xfeA14 ILE 64 H 0.01 -0.02 -0.54 -0.55 8.25 7.15 1xfeA14 ILE 64 HA 0.01 0.21 0.85 -0.75 4.18 4.51 1xfeA14 ILE 64 HB -0.12 -0.01 -0.06 -0.04 1.89 1.66 1xfeA14 ILE 64 HG12 0.33 -0.06 0.13 -0.04 1.49 1.85 1xfeA14 ILE 64 HG13 0.09 0.03 0.18 -0.04 1.21 1.47 1xfeA14 ILE 64 HG23 0.10 0.01 -0.06 -0.04 0.93 0.94 1xfeA14 ILE 64 HD13 -0.18 0.01 0.10 -0.04 0.88 0.77 1xfeA14 GLY 65 H 0.03 0.52 -0.29 -0.55 8.43 8.15 1xfeA14 GLY 65 HA2 -0.06 -0.05 0.38 -0.51 4.01 3.77 1xfeA14 GLY 65 HA3 -0.05 0.21 0.87 -0.51 4.01 4.54 1xfeA14 TYR 66 H -0.29 0.14 0.19 -0.55 8.29 7.78 1xfeA14 TYR 66 HA 0.02 -0.04 1.03 -0.75 4.56 4.82 1xfeA14 TYR 66 HB2 0.01 0.00 -0.08 -0.04 3.06 2.95 1xfeA14 TYR 66 HB3 0.01 -0.01 0.12 -0.04 2.98 3.06 1xfeA14 TYR 66 HD2 0.01 0.01 -0.28 -0.04 7.15 6.85 1xfeA14 TYR 66 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 1xfeA14 GLU 67 H 0.15 0.92 0.40 -0.55 8.60 9.52 1xfeA14 GLU 67 HA 0.09 0.21 0.94 -0.75 4.29 4.78 1xfeA14 GLU 67 HB2 0.05 0.02 -0.03 -0.04 2.09 2.09 1xfeA14 GLU 67 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1xfeA14 GLU 67 HG2 0.06 0.13 0.15 -0.04 2.34 2.65 1xfeA14 GLU 67 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 1xfeA14 CYS 68 H 0.07 0.20 0.16 -0.55 8.50 8.37 1xfeA14 CYS 68 HA 0.05 0.03 0.91 -0.75 4.58 4.81 1xfeA14 CYS 68 HB2 0.02 -0.01 -0.09 -0.04 2.97 2.84 1xfeA14 CYS 68 HB3 0.01 0.01 -0.02 -0.04 2.97 2.93 1xfeA14 LEU 69 H 0.02 0.48 0.48 -0.55 8.37 8.80 1xfeA14 LEU 69 HA 0.02 0.17 0.93 -0.75 4.35 4.72 1xfeA14 LEU 69 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 1xfeA14 LEU 69 HB3 0.03 -0.06 0.06 -0.04 1.64 1.63 1xfeA14 LEU 69 HG 0.03 -0.17 -0.09 -0.04 1.64 1.38 1xfeA14 LEU 69 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1xfeA14 LEU 69 HD23 0.03 0.05 -0.28 -0.04 0.89 0.66 1xfeA14 CYS 70 H 0.03 0.22 0.12 -0.55 8.50 8.33 1xfeA14 CYS 70 HA 0.01 0.04 0.57 -0.75 4.58 4.45 1xfeA14 CYS 70 HB2 -0.02 -0.02 -0.54 -0.04 2.97 2.35 1xfeA14 CYS 70 HB3 0.08 0.14 -0.21 -0.04 2.97 2.93 1xfeA14 PRO 71 HA 0.09 -0.02 0.34 -0.51 4.44 4.35 1xfeA14 PRO 71 HB2 0.31 0.17 -0.04 -0.04 2.28 2.68 1xfeA14 PRO 71 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 1xfeA14 PRO 71 HG2 -0.61 0.06 0.00 -0.04 2.03 1.44 1xfeA14 PRO 71 HG3 -0.18 0.04 0.06 -0.04 2.03 1.91 1xfeA14 PRO 71 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 1xfeA14 PRO 71 HD3 0.01 0.11 0.11 -0.04 3.65 3.84 1xfeA14 ASP 72 H 0.14 0.04 0.16 -0.55 8.40 8.20 1xfeA14 ASP 72 HA 0.09 0.07 0.47 -0.75 4.63 4.50 1xfeA14 ASP 72 HB2 0.08 -0.02 0.15 -0.04 2.71 2.88 1xfeA14 ASP 72 HB3 0.03 0.03 0.00 -0.04 2.70 2.72 1xfeA14 GLY 73 H -0.00 0.12 0.19 -0.55 8.43 8.19 1xfeA14 GLY 73 HA2 -0.12 -0.01 0.32 -0.51 4.01 3.69 1xfeA14 GLY 73 HA3 -0.25 0.06 0.43 -0.51 4.01 3.73 1xfeA14 PHE 74 H 0.10 0.22 -0.24 -0.55 8.34 7.87 1xfeA14 PHE 74 HA 0.01 0.10 0.86 -0.75 4.62 4.84 1xfeA14 PHE 74 HB2 0.02 0.27 -0.20 -0.04 3.15 3.20 1xfeA14 PHE 74 HB3 0.02 -0.03 -0.12 -0.04 3.06 2.89 1xfeA14 PHE 74 HD2 0.03 0.00 -0.31 -0.04 7.28 6.97 1xfeA14 PHE 74 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.26 1xfeA14 PHE 74 HZ 0.02 -0.05 -0.04 -0.04 7.32 7.21 1xfeA14 GLN 75 H 0.15 0.11 0.09 -0.55 8.47 8.27 1xfeA14 GLN 75 HA 0.05 0.18 0.85 -0.75 4.36 4.69 1xfeA14 GLN 75 HB2 0.04 -0.03 0.03 -0.04 2.15 2.15 1xfeA14 GLN 75 HB3 0.03 0.01 -0.06 -0.04 2.02 1.95 1xfeA14 GLN 75 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 1xfeA14 GLN 75 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.13 1xfeA14 GLN 75 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.86 1xfeA14 GLN 75 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 1xfeA14 LEU 76 H 0.02 0.15 0.09 -0.55 8.37 8.08 1xfeA14 LEU 76 HA -0.03 0.22 1.16 -0.75 4.35 4.95 1xfeA14 LEU 76 HB2 -0.02 0.02 -0.21 -0.04 1.64 1.40 1xfeA14 LEU 76 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 1xfeA14 LEU 76 HG -0.02 0.03 -0.49 -0.04 1.64 1.13 1xfeA14 LEU 76 HD13 -0.05 -0.00 -0.54 -0.04 0.93 0.30 1xfeA14 LEU 76 HD23 0.01 -0.00 -0.39 -0.04 0.89 0.47 1xfeA14 VAL 77 H -0.02 0.19 -0.13 -0.55 8.24 7.73 1xfeA14 VAL 77 HA 0.00 0.14 0.80 -0.75 4.13 4.32 1xfeA14 VAL 77 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 1xfeA14 VAL 77 HG13 0.01 0.05 -0.14 -0.04 0.97 0.86 1xfeA14 VAL 77 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 1xfeA14 ALA 78 H 0.00 0.22 0.17 -0.55 8.40 8.25 1xfeA14 ALA 78 HA 0.00 0.08 0.33 -0.75 4.34 4.01 1xfeA14 ALA 78 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1xfeA14 GLN 79 H 0.00 0.13 -0.35 -0.55 8.47 7.71 1xfeA14 GLN 79 HA 0.01 0.05 0.22 -0.75 4.36 3.89 1xfeA14 GLN 79 HB2 0.02 0.24 0.20 -0.04 2.15 2.56 1xfeA14 GLN 79 HB3 0.01 -0.01 0.16 -0.04 2.02 2.15 1xfeA14 GLN 79 HG2 0.00 -0.06 -0.13 -0.04 2.40 2.17 1xfeA14 GLN 79 HG3 0.01 0.03 -0.42 -0.04 2.39 1.97 1xfeA14 GLN 79 HE21 0.01 0.06 0.00 -0.04 6.97 6.99 1xfeA14 GLN 79 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 1xfeA14 ARG 80 H -0.00 -0.01 -0.70 -0.55 8.46 7.19 1xfeA14 ARG 80 HA 0.01 0.04 0.48 -0.75 4.34 4.12 1xfeA14 ARG 80 HB2 0.01 0.00 -0.11 -0.04 1.90 1.76 1xfeA14 ARG 80 HB3 0.01 0.11 0.05 -0.04 1.80 1.93 1xfeA14 ARG 80 HG2 0.08 0.17 0.15 -0.04 1.67 2.02 1xfeA14 ARG 80 HG3 0.05 0.00 -0.25 -0.04 1.67 1.43 1xfeA14 ARG 80 HD2 0.02 -0.01 0.08 -0.04 3.22 3.26 1xfeA14 ARG 80 HD3 0.07 0.09 0.13 -0.04 3.22 3.47 1xfeA14 ARG 81 H -0.02 0.23 0.12 -0.55 8.46 8.23 1xfeA14 ARG 81 HA -0.08 0.13 0.57 -0.75 4.34 4.20 1xfeA14 ARG 81 HB2 -0.01 0.12 0.15 -0.04 1.90 2.11 1xfeA14 ARG 81 HB3 -0.02 -0.12 -0.06 -0.04 1.80 1.55 1xfeA14 ARG 81 HG2 -0.01 0.08 0.03 -0.04 1.67 1.72 1xfeA14 ARG 81 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.62 1xfeA14 ARG 81 HD2 -0.01 -0.14 0.09 -0.04 3.22 3.12 1xfeA14 ARG 81 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1xfeA14 CYS 82 H -0.18 0.18 0.12 -0.55 8.50 8.07 1xfeA14 CYS 82 HA -0.11 0.27 1.07 -0.75 4.58 5.06 1xfeA14 CYS 82 HB2 -0.97 -0.06 0.18 -0.04 2.97 2.07 1xfeA14 CYS 82 HB3 -0.21 0.03 0.05 -0.04 2.97 2.80 1xfeA14 GLU 83 H 0.01 0.42 0.01 -0.55 8.60 8.50 1xfeA14 GLU 83 HA 0.10 0.14 0.29 -0.75 4.29 4.07 1xfeA14 GLU 83 HB2 0.02 -0.10 -0.44 -0.04 2.09 1.53 1xfeA14 GLU 83 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.94 1xfeA14 GLU 83 HG2 0.07 -0.00 0.13 -0.04 2.34 2.50 1xfeA14 GLU 83 HG3 0.05 0.15 0.07 -0.04 2.34 2.56