============================================================================= 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. HIS 10 0.900 14.938 -0.113 3.879 -99.200 -91.000 HIS 15 0.900 5.891 -8.549 -1.885 -99.200 -91.000 PHE 19 1.000 1.428 -2.719 2.353 -99.200 -91.000 TYR 29 0.840 3.870 5.052 3.086 -99.200 -91.000 TYR 35 0.840 -0.897 -8.634 2.733 -99.200 -91.000 TYR 40 0.840 -9.091 -8.541 1.674 -99.200 -91.000 TRP 42 1.040 -4.380 -0.212 3.448 -99.200 -91.000 TRP6 42 1.020 -3.484 -2.414 3.105 -99.200 -91.000 PHE 45 1.000 -6.115 10.011 6.611 -99.200 -91.000 HIS 59 0.900 -6.768 -2.803 -7.551 -99.200 -91.000 HIS 60 0.900 -10.551 0.434 -1.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3hA22 LEU 1 H -0.01 0.00 0.17 -0.55 8.37 7.98 1l3hA22 LEU 1 HA -0.03 -0.04 0.17 -0.75 4.35 3.69 1l3hA22 LEU 1 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.53 1l3hA22 LEU 1 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 1l3hA22 LEU 1 HG -0.03 0.00 -0.28 -0.04 1.64 1.29 1l3hA22 LEU 1 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 1l3hA22 LEU 1 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1l3hA22 THR 2 H -0.06 0.09 0.15 -0.55 8.28 7.91 1l3hA22 THR 2 HA -0.00 0.26 0.85 -0.75 4.39 4.74 1l3hA22 THR 2 HB 0.02 -0.07 0.19 -0.04 4.32 4.42 1l3hA22 THR 2 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.03 1l3hA22 LYS 3 H 0.04 0.24 0.16 -0.55 8.42 8.30 1l3hA22 LYS 3 HA 0.04 0.08 0.43 -0.75 4.32 4.12 1l3hA22 LYS 3 HB2 0.10 0.03 0.17 -0.04 1.87 2.13 1l3hA22 LYS 3 HB3 0.23 0.03 0.13 -0.04 1.79 2.14 1l3hA22 LYS 3 HG2 0.24 0.02 -0.06 -0.04 1.46 1.62 1l3hA22 LYS 3 HG3 0.12 -0.00 0.09 -0.04 1.46 1.62 1l3hA22 LYS 3 HD2 0.11 0.02 0.02 -0.04 1.69 1.80 1l3hA22 LYS 3 HD3 0.10 -0.01 0.04 -0.04 1.68 1.77 1l3hA22 LYS 3 HE2 0.08 -0.02 0.05 -0.04 2.99 3.06 1l3hA22 LYS 3 HE3 0.19 -0.06 0.07 -0.04 2.99 3.15 1l3hA22 CYS 4 H -0.14 0.08 -0.31 -0.55 8.50 7.59 1l3hA22 CYS 4 HA -0.65 0.10 0.38 -0.75 4.58 3.66 1l3hA22 CYS 4 HB2 -1.19 -0.01 -0.04 -0.04 2.97 1.70 1l3hA22 CYS 4 HB3 -0.39 0.10 -0.05 -0.04 2.97 2.59 1l3hA22 GLN 5 H -0.18 0.06 -0.12 -0.55 8.47 7.69 1l3hA22 GLN 5 HA -0.16 0.09 0.31 -0.75 4.36 3.84 1l3hA22 GLN 5 HB2 -0.10 -0.12 0.18 -0.04 2.15 2.07 1l3hA22 GLN 5 HB3 -0.10 0.08 -0.02 -0.04 2.02 1.93 1l3hA22 GLN 5 HG2 -0.08 0.05 0.04 -0.04 2.40 2.37 1l3hA22 GLN 5 HG3 -0.11 0.05 0.00 -0.04 2.39 2.30 1l3hA22 GLN 5 HE21 -0.16 -0.04 -0.13 -0.04 6.97 6.60 1l3hA22 GLN 5 HE22 -0.12 0.58 0.05 -0.04 7.69 8.15 1l3hA22 GLU 6 H -0.14 0.53 -0.21 -0.55 8.60 8.24 1l3hA22 GLU 6 HA -0.43 0.05 0.44 -0.75 4.29 3.60 1l3hA22 GLU 6 HB2 -0.06 0.03 0.14 -0.04 2.09 2.15 1l3hA22 GLU 6 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.85 1l3hA22 GLU 6 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.22 1l3hA22 GLU 6 HG3 -0.06 0.03 -0.13 -0.04 2.34 2.14 1l3hA22 GLU 7 H -0.11 0.64 -0.01 -0.55 8.60 8.58 1l3hA22 GLU 7 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1l3hA22 GLU 7 HB2 0.08 0.08 0.18 -0.04 2.09 2.40 1l3hA22 GLU 7 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1l3hA22 GLU 7 HG2 0.02 0.02 -0.03 -0.04 2.34 2.32 1l3hA22 GLU 7 HG3 0.10 -0.03 0.04 -0.04 2.34 2.42 1l3hA22 VAL 8 H -0.18 0.60 -0.15 -0.55 8.24 7.96 1l3hA22 VAL 8 HA -0.19 0.04 0.39 -0.75 4.13 3.62 1l3hA22 VAL 8 HB -0.17 -0.00 0.02 -0.04 2.12 1.92 1l3hA22 VAL 8 HG13 -0.15 -0.01 -0.06 -0.04 0.97 0.71 1l3hA22 VAL 8 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.54 1l3hA22 SER 9 H -0.22 0.33 -0.30 -0.55 8.46 7.72 1l3hA22 SER 9 HA -0.09 0.03 0.62 -0.75 4.49 4.29 1l3hA22 SER 9 HB2 -0.35 0.04 0.15 -0.04 3.95 3.74 1l3hA22 SER 9 HB3 -0.09 -0.10 0.04 -0.04 3.93 3.73 1l3hA22 HIS 10 H -0.25 0.54 -0.02 -0.55 8.41 8.13 1l3hA22 HIS 10 HA -0.02 -0.00 0.48 -0.75 4.63 4.33 1l3hA22 HIS 10 HB2 -0.02 0.03 0.09 -0.04 3.26 3.33 1l3hA22 HIS 10 HB3 -0.01 -0.09 0.02 -0.04 3.20 3.08 1l3hA22 HIS 10 HD2 0.00 -0.07 -0.18 -0.04 6.97 6.69 1l3hA22 HIS 10 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 1l3hA22 ILE 11 H -0.02 0.48 -0.02 -0.55 8.25 8.13 1l3hA22 ILE 11 HA -0.01 -0.01 0.57 -0.75 4.18 3.98 1l3hA22 ILE 11 HB -0.17 0.03 0.14 -0.04 1.89 1.85 1l3hA22 ILE 11 HG12 -0.04 -0.06 0.05 -0.04 1.49 1.40 1l3hA22 ILE 11 HG13 -0.02 -0.02 0.07 -0.04 1.21 1.20 1l3hA22 ILE 11 HG23 -0.28 0.05 -0.03 -0.04 0.93 0.63 1l3hA22 ILE 11 HD13 -0.16 0.00 -0.06 -0.04 0.88 0.62 1l3hA22 PRO 12 HA 0.02 0.11 0.29 -0.51 4.44 4.34 1l3hA22 PRO 12 HB2 0.05 -0.19 -0.05 -0.04 2.28 2.05 1l3hA22 PRO 12 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 1l3hA22 PRO 12 HG2 0.09 0.06 -0.32 -0.04 2.03 1.82 1l3hA22 PRO 12 HG3 0.05 0.02 0.02 -0.04 2.03 2.08 1l3hA22 PRO 12 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 1l3hA22 PRO 12 HD3 0.03 0.18 0.22 -0.04 3.65 4.03 1l3hA22 ALA 13 H 0.04 0.10 0.12 -0.55 8.40 8.11 1l3hA22 ALA 13 HA 0.12 0.16 0.61 -0.75 4.34 4.49 1l3hA22 ALA 13 HB3 0.04 -0.00 0.12 -0.04 1.41 1.52 1l3hA22 VAL 14 H 0.06 0.05 -0.09 -0.55 8.24 7.71 1l3hA22 VAL 14 HA 0.02 0.11 0.64 -0.75 4.13 4.15 1l3hA22 VAL 14 HB 0.04 -0.00 0.18 -0.04 2.12 2.29 1l3hA22 VAL 14 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 1l3hA22 VAL 14 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1l3hA22 HIS 15 H 0.07 0.51 -0.25 -0.55 8.41 8.19 1l3hA22 HIS 15 HA 0.03 0.13 0.66 -0.75 4.63 4.69 1l3hA22 HIS 15 HB2 0.01 -0.08 0.02 -0.04 3.26 3.17 1l3hA22 HIS 15 HB3 0.00 0.17 -0.20 -0.04 3.20 3.13 1l3hA22 HIS 15 HD2 -0.00 0.18 0.03 -0.04 6.97 7.13 1l3hA22 HIS 15 HE1 0.02 -0.18 -0.06 -0.04 7.75 7.48 1l3hA22 PRO 16 HA -0.13 -0.06 0.46 -0.51 4.44 4.20 1l3hA22 PRO 16 HB2 -0.04 0.02 0.12 -0.04 2.28 2.34 1l3hA22 PRO 16 HB3 -0.05 0.03 0.09 -0.04 2.02 2.05 1l3hA22 PRO 16 HG2 -0.08 0.03 0.09 -0.04 2.03 2.03 1l3hA22 PRO 16 HG3 -0.19 0.03 0.11 -0.04 2.03 1.94 1l3hA22 PRO 16 HD2 -0.08 0.05 0.10 -0.04 3.68 3.72 1l3hA22 PRO 16 HD3 -0.32 0.18 0.26 -0.04 3.65 3.73 1l3hA22 GLY 17 H 0.13 0.06 0.20 -0.55 8.43 8.27 1l3hA22 GLY 17 HA2 0.12 -0.02 0.34 -0.51 4.01 3.94 1l3hA22 GLY 17 HA3 0.10 0.16 0.67 -0.51 4.01 4.43 1l3hA22 SER 18 H 0.20 0.78 0.21 -0.55 8.46 9.10 1l3hA22 SER 18 HA 0.10 0.08 0.81 -0.75 4.49 4.73 1l3hA22 SER 18 HB2 0.11 -0.02 -0.09 -0.04 3.95 3.92 1l3hA22 SER 18 HB3 0.14 0.14 0.05 -0.04 3.93 4.23 1l3hA22 PHE 19 H -0.19 0.09 0.13 -0.55 8.34 7.82 1l3hA22 PHE 19 HA -0.29 -0.05 0.40 -0.75 4.62 3.93 1l3hA22 PHE 19 HB2 -0.66 -0.02 0.04 -0.04 3.15 2.47 1l3hA22 PHE 19 HB3 -0.21 0.02 0.06 -0.04 3.06 2.88 1l3hA22 PHE 19 HD2 0.07 -0.00 -0.13 -0.04 7.28 7.18 1l3hA22 PHE 19 HE2 -0.00 -0.02 -0.14 -0.04 7.38 7.18 1l3hA22 PHE 19 HZ 0.17 -0.05 -0.07 -0.04 7.32 7.32 1l3hA22 ARG 20 H -0.50 0.19 0.14 -0.55 8.46 7.74 1l3hA22 ARG 20 HA -0.62 0.17 0.54 -0.75 4.34 3.67 1l3hA22 ARG 20 HB2 -0.82 0.14 0.07 -0.04 1.90 1.24 1l3hA22 ARG 20 HB3 -0.21 -0.14 0.13 -0.04 1.80 1.55 1l3hA22 ARG 20 HG2 -0.22 -0.03 -0.06 -0.04 1.67 1.32 1l3hA22 ARG 20 HG3 -0.32 0.08 0.02 -0.04 1.67 1.40 1l3hA22 ARG 20 HD2 -0.14 -0.06 0.02 -0.04 3.22 3.01 1l3hA22 ARG 20 HD3 -0.11 -0.08 0.02 -0.04 3.22 3.01 1l3hA22 PRO 21 HA -0.31 0.03 0.54 -0.51 4.44 4.19 1l3hA22 PRO 21 HB2 -0.15 0.03 -0.10 -0.04 2.28 2.02 1l3hA22 PRO 21 HB3 0.30 0.00 0.09 -0.04 2.02 2.38 1l3hA22 PRO 21 HG2 -0.06 0.02 -0.04 -0.04 2.03 1.92 1l3hA22 PRO 21 HG3 0.07 0.02 -0.01 -0.04 2.03 2.07 1l3hA22 PRO 21 HD2 -0.37 0.18 0.06 -0.04 3.68 3.51 1l3hA22 PRO 21 HD3 -0.73 0.13 -0.04 -0.04 3.65 2.97 1l3hA22 LYS 22 H 0.02 0.15 0.23 -0.55 8.42 8.27 1l3hA22 LYS 22 HA -0.09 0.18 0.80 -0.75 4.32 4.45 1l3hA22 LYS 22 HB2 -0.02 0.09 0.15 -0.04 1.87 2.06 1l3hA22 LYS 22 HB3 -0.04 0.01 0.09 -0.04 1.79 1.81 1l3hA22 LYS 22 HG2 -0.05 -0.12 0.04 -0.04 1.46 1.29 1l3hA22 LYS 22 HG3 -0.04 0.00 0.04 -0.04 1.46 1.41 1l3hA22 LYS 22 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1l3hA22 LYS 22 HD3 -0.09 0.24 -0.26 -0.04 1.68 1.53 1l3hA22 LYS 22 HE2 -0.05 0.20 0.12 -0.04 2.99 3.21 1l3hA22 LYS 22 HE3 -0.01 -0.11 0.01 -0.04 2.99 2.84 1l3hA22 CYS 23 H -0.08 0.27 0.18 -0.55 8.50 8.32 1l3hA22 CYS 23 HA -0.07 0.11 0.96 -0.75 4.58 4.82 1l3hA22 CYS 23 HB2 -0.11 0.02 -0.12 -0.04 2.97 2.72 1l3hA22 CYS 23 HB3 -0.14 0.10 -0.20 -0.04 2.97 2.69 1l3hA22 ASP 24 H -0.03 0.58 0.06 -0.55 8.40 8.47 1l3hA22 ASP 24 HA -0.02 0.25 0.73 -0.75 4.63 4.83 1l3hA22 ASP 24 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 1l3hA22 ASP 24 HB3 0.01 0.08 -0.09 -0.04 2.70 2.66 1l3hA22 GLU 25 H -0.01 0.18 0.15 -0.55 8.60 8.37 1l3hA22 GLU 25 HA -0.02 0.14 0.40 -0.75 4.29 4.05 1l3hA22 GLU 25 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1l3hA22 GLU 25 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1l3hA22 GLU 25 HG2 -0.00 0.02 -0.11 -0.04 2.34 2.20 1l3hA22 GLU 25 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 1l3hA22 ASN 26 H 0.00 0.02 -0.27 -0.55 8.53 7.73 1l3hA22 ASN 26 HA 0.00 0.19 0.56 -0.75 4.76 4.76 1l3hA22 ASN 26 HB2 0.02 -0.05 0.02 -0.04 2.88 2.82 1l3hA22 ASN 26 HB3 0.02 0.05 0.15 -0.04 2.79 2.96 1l3hA22 ASN 26 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 1l3hA22 ASN 26 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1l3hA22 GLY 27 H -0.02 0.48 -0.57 -0.55 8.43 7.77 1l3hA22 GLY 27 HA2 -0.05 0.09 0.25 -0.51 4.01 3.79 1l3hA22 GLY 27 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 1l3hA22 ASN 28 H 0.00 -0.08 -0.52 -0.55 8.53 7.39 1l3hA22 ASN 28 HA 0.05 0.09 0.61 -0.75 4.76 4.75 1l3hA22 ASN 28 HB2 0.05 -0.11 -0.04 -0.04 2.88 2.75 1l3hA22 ASN 28 HB3 0.12 0.13 0.14 -0.04 2.79 3.14 1l3hA22 ASN 28 HD21 0.03 0.44 -0.06 -0.04 7.03 7.39 1l3hA22 ASN 28 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.69 1l3hA22 TYR 29 H 0.34 0.64 0.25 -0.55 8.29 8.97 1l3hA22 TYR 29 HA 0.02 0.13 0.64 -0.75 4.56 4.60 1l3hA22 TYR 29 HB2 0.08 -0.05 -0.12 -0.04 3.06 2.92 1l3hA22 TYR 29 HB3 0.08 0.12 -0.10 -0.04 2.98 3.04 1l3hA22 TYR 29 HD2 0.10 0.09 0.02 -0.04 7.15 7.31 1l3hA22 TYR 29 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.81 1l3hA22 LEU 30 H 0.05 0.66 0.23 -0.55 8.37 8.76 1l3hA22 LEU 30 HA 0.03 -0.02 0.33 -0.75 4.35 3.94 1l3hA22 LEU 30 HB2 0.00 0.02 -0.25 -0.04 1.64 1.37 1l3hA22 LEU 30 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 1l3hA22 LEU 30 HG -0.01 -0.10 -0.55 -0.04 1.64 0.94 1l3hA22 LEU 30 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1l3hA22 LEU 30 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1l3hA22 PRO 31 HA 0.03 0.27 0.26 -0.51 4.44 4.49 1l3hA22 PRO 31 HB2 0.01 -0.07 -0.18 -0.04 2.28 2.00 1l3hA22 PRO 31 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1l3hA22 PRO 31 HG2 0.02 0.11 -0.35 -0.04 2.03 1.77 1l3hA22 PRO 31 HG3 0.04 0.08 0.01 -0.04 2.03 2.11 1l3hA22 PRO 31 HD2 0.02 0.05 0.09 -0.04 3.68 3.79 1l3hA22 PRO 31 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 1l3hA22 LEU 32 H -0.00 0.07 -0.42 -0.55 8.37 7.48 1l3hA22 LEU 32 HA -0.04 0.17 0.90 -0.75 4.35 4.63 1l3hA22 LEU 32 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 1l3hA22 LEU 32 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 1l3hA22 LEU 32 HG -0.16 0.09 -0.24 -0.04 1.64 1.29 1l3hA22 LEU 32 HD13 -0.23 0.05 -0.05 -0.04 0.93 0.65 1l3hA22 LEU 32 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1l3hA22 GLN 33 H -0.35 0.77 0.34 -0.55 8.47 8.68 1l3hA22 GLN 33 HA -0.16 0.11 0.80 -0.75 4.36 4.36 1l3hA22 GLN 33 HB2 -1.30 -0.01 -0.05 -0.04 2.15 0.74 1l3hA22 GLN 33 HB3 -0.23 -0.01 -0.02 -0.04 2.02 1.72 1l3hA22 GLN 33 HG2 -0.01 0.05 -0.38 -0.04 2.40 2.02 1l3hA22 GLN 33 HG3 0.23 -0.01 -0.13 -0.04 2.39 2.44 1l3hA22 GLN 33 HE21 0.11 0.64 -0.16 -0.04 6.97 7.52 1l3hA22 GLN 33 HE22 0.14 0.37 0.27 -0.04 7.69 8.42 1l3hA22 CYS 34 H -0.13 0.28 0.18 -0.55 8.50 8.28 1l3hA22 CYS 34 HA -0.38 0.21 0.96 -0.75 4.58 4.62 1l3hA22 CYS 34 HB2 -0.06 -0.02 -0.04 -0.04 2.97 2.81 1l3hA22 CYS 34 HB3 -0.11 0.08 -0.14 -0.04 2.97 2.76 1l3hA22 TYR 35 H 0.18 0.87 0.11 -0.55 8.29 8.90 1l3hA22 TYR 35 HA 0.40 0.10 0.76 -0.75 4.56 5.07 1l3hA22 TYR 35 HB2 0.54 0.01 -0.13 -0.04 3.06 3.44 1l3hA22 TYR 35 HB3 0.38 0.03 0.06 -0.04 2.98 3.41 1l3hA22 TYR 35 HD2 0.22 -0.03 -0.25 -0.04 7.15 7.05 1l3hA22 TYR 35 HE2 0.08 0.02 -0.35 -0.04 6.85 6.55 1l3hA22 GLY 36 H 0.27 0.35 -0.07 -0.55 8.43 8.43 1l3hA22 GLY 36 HA2 0.10 0.06 0.23 -0.51 4.01 3.90 1l3hA22 GLY 36 HA3 0.14 0.12 0.30 -0.51 4.01 4.07 1l3hA22 SER 37 H 0.25 0.16 -0.15 -0.55 8.46 8.17 1l3hA22 SER 37 HA 0.04 0.09 0.31 -0.75 4.49 4.18 1l3hA22 SER 37 HB2 0.05 0.09 0.10 -0.04 3.95 4.15 1l3hA22 SER 37 HB3 0.04 0.01 0.15 -0.04 3.93 4.08 1l3hA22 ILE 38 H 0.01 0.41 -0.24 -0.55 8.25 7.88 1l3hA22 ILE 38 HA -0.02 0.17 0.73 -0.75 4.18 4.31 1l3hA22 ILE 38 HB -0.14 -0.01 0.12 -0.04 1.89 1.82 1l3hA22 ILE 38 HG12 -0.99 -0.03 -0.03 -0.04 1.49 0.40 1l3hA22 ILE 38 HG13 -0.13 -0.13 -0.06 -0.04 1.21 0.86 1l3hA22 ILE 38 HG23 -0.25 -0.00 -0.09 -0.04 0.93 0.54 1l3hA22 ILE 38 HD13 -0.69 -0.01 -0.05 -0.04 0.88 0.09 1l3hA22 GLY 39 H 0.07 0.30 -0.09 -0.55 8.43 8.17 1l3hA22 GLY 39 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 1l3hA22 GLY 39 HA3 0.03 0.07 0.38 -0.51 4.01 3.98 1l3hA22 TYR 40 H 0.23 0.05 -0.38 -0.55 8.29 7.65 1l3hA22 TYR 40 HA 0.01 0.24 0.57 -0.75 4.56 4.63 1l3hA22 TYR 40 HB2 0.07 -0.09 -0.04 -0.04 3.06 2.96 1l3hA22 TYR 40 HB3 0.25 -0.02 -0.15 -0.04 2.98 3.03 1l3hA22 TYR 40 HD2 0.05 0.08 -0.20 -0.04 7.15 7.03 1l3hA22 TYR 40 HE2 0.01 0.03 -0.11 -0.04 6.85 6.73 1l3hA22 CYS 41 H 0.08 0.75 0.32 -0.55 8.50 9.11 1l3hA22 CYS 41 HA -0.25 0.10 0.82 -0.75 4.58 4.50 1l3hA22 CYS 41 HB2 -0.48 0.17 -0.27 -0.04 2.97 2.35 1l3hA22 CYS 41 HB3 -0.38 0.06 0.05 -0.04 2.97 2.65 1l3hA22 TRP 42 H -0.42 0.75 0.34 -0.55 7.97 8.10 1l3hA22 TRP 42 HA 0.37 0.12 0.26 -0.75 4.62 4.61 1l3hA22 TRP 42 HB2 0.04 0.01 0.09 -0.04 3.23 3.33 1l3hA22 TRP 42 HB3 0.08 0.01 -0.04 -0.04 3.23 3.24 1l3hA22 TRP 42 HD1 -0.01 0.21 -0.37 -0.04 7.22 7.02 1l3hA22 TRP 42 HE1 -0.09 0.05 -0.16 -0.04 10.20 9.96 1l3hA22 TRP 42 HE3 0.10 0.02 -0.51 -0.04 7.59 7.16 1l3hA22 TRP 42 HZ2 -1.24 0.02 -0.16 -0.04 7.44 6.03 1l3hA22 TRP 42 HZ3 0.16 0.01 -0.24 -0.04 7.13 7.02 1l3hA22 TRP 42 HH2 -0.66 -0.02 -0.20 -0.04 7.19 6.27 1l3hA22 CYS 43 H 0.28 0.14 0.19 -0.55 8.50 8.56 1l3hA22 CYS 43 HA 0.06 0.27 1.13 -0.75 4.58 5.29 1l3hA22 CYS 43 HB2 -0.02 -0.03 0.13 -0.04 2.97 3.00 1l3hA22 CYS 43 HB3 -0.04 0.09 0.16 -0.04 2.97 3.13 1l3hA22 VAL 44 H 0.00 0.79 0.29 -0.55 8.24 8.78 1l3hA22 VAL 44 HA 0.03 0.15 0.71 -0.75 4.13 4.27 1l3hA22 VAL 44 HB 0.09 -0.12 -0.40 -0.04 2.12 1.66 1l3hA22 VAL 44 HG13 0.32 -0.01 -0.43 -0.04 0.97 0.80 1l3hA22 VAL 44 HG23 0.12 -0.00 -0.39 -0.04 0.95 0.64 1l3hA22 PHE 45 H 0.11 0.69 0.16 -0.55 8.34 8.74 1l3hA22 PHE 45 HA 0.05 0.17 0.73 -0.75 4.62 4.82 1l3hA22 PHE 45 HB2 0.01 -0.10 0.13 -0.04 3.15 3.15 1l3hA22 PHE 45 HB3 0.03 -0.00 0.13 -0.04 3.06 3.17 1l3hA22 PHE 45 HD2 0.02 0.06 -0.01 -0.04 7.28 7.31 1l3hA22 PHE 45 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1l3hA22 PHE 45 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 1l3hA22 PRO 46 HA 0.16 0.27 0.17 -0.51 4.44 4.53 1l3hA22 PRO 46 HB2 0.11 0.02 0.06 -0.04 2.28 2.42 1l3hA22 PRO 46 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 1l3hA22 PRO 46 HG2 0.11 0.05 0.10 -0.04 2.03 2.25 1l3hA22 PRO 46 HG3 0.11 0.09 0.10 -0.04 2.03 2.29 1l3hA22 PRO 46 HD2 0.22 0.09 0.20 -0.04 3.68 4.15 1l3hA22 PRO 46 HD3 0.23 0.18 0.26 -0.04 3.65 4.27 1l3hA22 ASN 47 H 0.13 0.08 -0.44 -0.55 8.53 7.75 1l3hA22 ASN 47 HA 0.18 0.10 0.68 -0.75 4.76 4.97 1l3hA22 ASN 47 HB2 0.05 0.03 0.13 -0.04 2.88 3.05 1l3hA22 ASN 47 HB3 0.06 0.01 0.05 -0.04 2.79 2.87 1l3hA22 ASN 47 HD21 0.01 0.03 -0.01 -0.04 7.03 7.01 1l3hA22 ASN 47 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.66 1l3hA22 GLY 48 H -0.06 0.66 -0.14 -0.55 8.43 8.34 1l3hA22 GLY 48 HA2 -0.41 0.06 0.17 -0.51 4.01 3.32 1l3hA22 GLY 48 HA3 -1.06 0.13 0.58 -0.51 4.01 3.15 1l3hA22 THR 49 H 0.03 -0.01 -0.14 -0.55 8.28 7.61 1l3hA22 THR 49 HA 0.03 0.08 0.45 -0.75 4.39 4.20 1l3hA22 THR 49 HB 0.31 -0.10 0.11 -0.04 4.32 4.60 1l3hA22 THR 49 HG23 0.09 0.06 -0.05 -0.04 1.22 1.28 1l3hA22 GLU 50 H 0.03 0.13 0.20 -0.55 8.60 8.41 1l3hA22 GLU 50 HA 0.20 0.21 0.52 -0.75 4.29 4.47 1l3hA22 GLU 50 HB2 -0.26 0.03 0.08 -0.04 2.09 1.89 1l3hA22 GLU 50 HB3 -0.12 -0.05 0.06 -0.04 1.99 1.84 1l3hA22 GLU 50 HG2 -0.04 -0.04 -0.54 -0.04 2.34 1.68 1l3hA22 GLU 50 HG3 0.07 0.09 0.00 -0.04 2.34 2.47 1l3hA22 VAL 51 H 0.05 0.74 0.26 -0.55 8.24 8.75 1l3hA22 VAL 51 HA 0.02 0.12 0.68 -0.75 4.13 4.19 1l3hA22 VAL 51 HB -0.08 -0.09 0.14 -0.04 2.12 2.04 1l3hA22 VAL 51 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 1l3hA22 VAL 51 HG23 -0.71 -0.01 -0.20 -0.04 0.95 -0.02 1l3hA22 PRO 52 HA -0.01 0.00 0.26 -0.51 4.44 4.18 1l3hA22 PRO 52 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 1l3hA22 PRO 52 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1l3hA22 PRO 52 HG2 0.04 0.03 0.08 -0.04 2.03 2.15 1l3hA22 PRO 52 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1l3hA22 PRO 52 HD2 0.09 0.07 0.20 -0.04 3.68 3.99 1l3hA22 PRO 52 HD3 0.12 0.36 0.33 -0.04 3.65 4.42 1l3hA22 ASN 53 H -0.01 0.12 0.16 -0.55 8.53 8.25 1l3hA22 ASN 53 HA -0.00 0.05 0.33 -0.75 4.76 4.38 1l3hA22 ASN 53 HB2 -0.01 0.15 -0.12 -0.04 2.88 2.86 1l3hA22 ASN 53 HB3 -0.01 0.03 0.14 -0.04 2.79 2.91 1l3hA22 ASN 53 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 1l3hA22 ASN 53 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 1l3hA22 THR 54 H -0.00 0.27 -0.52 -0.55 8.28 7.48 1l3hA22 THR 54 HA -0.18 0.12 0.60 -0.75 4.39 4.18 1l3hA22 THR 54 HB -0.31 -0.06 0.10 -0.04 4.32 4.01 1l3hA22 THR 54 HG23 -0.10 0.04 0.01 -0.04 1.22 1.12 1l3hA22 ARG 55 H 0.08 -0.07 -0.12 -0.55 8.46 7.81 1l3hA22 ARG 55 HA 0.40 0.20 0.44 -0.75 4.34 4.62 1l3hA22 ARG 55 HB2 0.03 -0.07 0.08 -0.04 1.90 1.91 1l3hA22 ARG 55 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 1l3hA22 ARG 55 HG2 0.39 0.11 -0.13 -0.04 1.67 2.00 1l3hA22 ARG 55 HG3 -0.06 -0.04 -0.07 -0.04 1.67 1.46 1l3hA22 ARG 55 HD2 0.02 0.01 -0.09 -0.04 3.22 3.11 1l3hA22 ARG 55 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.08 1l3hA22 SER 56 H 0.33 0.75 0.51 -0.55 8.46 9.50 1l3hA22 SER 56 HA -0.03 0.10 0.88 -0.75 4.49 4.68 1l3hA22 SER 56 HB2 0.28 0.16 0.12 -0.04 3.95 4.46 1l3hA22 SER 56 HB3 0.02 -0.15 0.11 -0.04 3.93 3.87 1l3hA22 ARG 57 H -0.29 0.17 0.19 -0.55 8.46 7.97 1l3hA22 ARG 57 HA -1.10 0.07 0.33 -0.75 4.34 2.89 1l3hA22 ARG 57 HB2 -0.20 -0.03 0.17 -0.04 1.90 1.80 1l3hA22 ARG 57 HB3 -0.17 0.03 0.06 -0.04 1.80 1.68 1l3hA22 ARG 57 HG2 -0.35 -0.01 0.06 -0.04 1.67 1.33 1l3hA22 ARG 57 HG3 -0.09 -0.02 0.06 -0.04 1.67 1.58 1l3hA22 ARG 57 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1l3hA22 ARG 57 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1l3hA22 GLY 58 H -0.18 0.12 -0.63 -0.55 8.43 7.19 1l3hA22 GLY 58 HA2 -0.26 0.26 0.39 -0.51 4.01 3.89 1l3hA22 GLY 58 HA3 -0.11 0.00 0.40 -0.51 4.01 3.79 1l3hA22 HIS 59 H -0.26 0.10 0.08 -0.55 8.41 7.79 1l3hA22 HIS 59 HA -0.41 0.02 0.30 -0.75 4.63 3.79 1l3hA22 HIS 59 HB2 -0.09 0.00 -0.03 -0.04 3.26 3.10 1l3hA22 HIS 59 HB3 -0.14 0.00 0.03 -0.04 3.20 3.05 1l3hA22 HIS 59 HD2 -0.12 -0.01 -0.07 -0.04 6.97 6.74 1l3hA22 HIS 59 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 1l3hA22 HIS 60 H -0.24 0.20 0.17 -0.55 8.41 8.00 1l3hA22 HIS 60 HA 0.03 0.13 0.44 -0.75 4.63 4.47 1l3hA22 HIS 60 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.16 1l3hA22 HIS 60 HB3 0.01 0.14 0.08 -0.04 3.20 3.38 1l3hA22 HIS 60 HD2 0.01 -0.08 -0.22 -0.04 6.97 6.62 1l3hA22 HIS 60 HE1 0.06 0.16 -0.11 -0.04 7.75 7.82 1l3hA22 ASN 61 H 0.12 0.21 0.04 -0.55 8.53 8.35 1l3hA22 ASN 61 HA 0.04 0.11 0.45 -0.75 4.76 4.60 1l3hA22 ASN 61 HB2 0.04 0.00 0.19 -0.04 2.88 3.06 1l3hA22 ASN 61 HB3 0.02 0.07 0.13 -0.04 2.79 2.96 1l3hA22 ASN 61 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 1l3hA22 ASN 61 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1l3hA22 CYS 62 H 0.07 0.38 0.02 -0.55 8.50 8.42 1l3hA22 CYS 62 HA 0.03 0.14 0.51 -0.75 4.58 4.49 1l3hA22 CYS 62 HB2 0.03 -0.08 -0.25 -0.04 2.97 2.63 1l3hA22 CYS 62 HB3 0.01 0.01 -0.00 -0.04 2.97 2.95 1l3hA22 SER 63 H -0.01 0.17 0.08 -0.55 8.46 8.16 1l3hA22 SER 63 HA 0.01 0.19 0.20 -0.75 4.49 4.14 1l3hA22 SER 63 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1l3hA22 SER 63 HB3 0.02 0.01 0.21 -0.04 3.93 4.13 1l3hA22 GLU 64 H 0.01 0.72 -0.31 -0.55 8.60 8.47 1l3hA22 GLU 64 HA 0.01 0.03 0.59 -0.75 4.29 4.17 1l3hA22 GLU 64 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 1l3hA22 GLU 64 HB3 -0.00 -0.00 0.14 -0.04 1.99 2.09 1l3hA22 GLU 64 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1l3hA22 GLU 64 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1l3hA22 SER 65 H 0.01 0.63 -0.19 -0.55 8.46 8.36 1l3hA22 SER 65 HA 0.01 0.05 0.12 -0.75 4.49 3.91 1l3hA22 SER 65 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1l3hA22 SER 65 HB3 0.00 0.13 -0.01 -0.04 3.93 4.01