============================================================================= 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 6 1.000 7.216 9.929 4.475 -99.200 -91.000 PHE 15 1.000 9.479 15.408 5.252 -99.200 -91.000 HIS 17 0.900 4.819 18.530 6.236 -99.200 -91.000 HIS 20 0.900 13.122 18.497 5.814 -99.200 -91.000 PHE 23 1.000 16.973 23.980 7.827 -99.200 -91.000 HIS 31 0.900 3.073 19.000 -0.224 -99.200 -91.000 PHE 41 1.000 6.596 9.921 0.039 -99.200 -91.000 TYR 45 0.840 7.893 13.088 -4.013 -99.200 -91.000 HIS 47 0.900 15.505 6.369 -2.932 -99.200 -91.000 HIS 54 0.900 18.172 15.490 2.357 -99.200 -91.000 HIS 68 0.900 15.375 4.180 3.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h34A1 ALA 1 HA 0.02 -0.05 0.18 -0.75 4.34 3.73 3h34A1 ALA 1 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 3h34A1 ASP 2 H 0.02 0.12 0.10 -0.55 8.40 8.09 3h34A1 ASP 2 HA 0.05 0.05 0.49 -0.75 4.63 4.47 3h34A1 ASP 2 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 3h34A1 ASP 2 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 3h34A1 VAL 3 H -0.02 0.17 -0.11 -0.55 8.24 7.72 3h34A1 VAL 3 HA -0.08 0.20 1.00 -0.75 4.13 4.49 3h34A1 VAL 3 HB -0.03 -0.02 0.08 -0.04 2.12 2.10 3h34A1 VAL 3 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 3h34A1 VAL 3 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 3h34A1 ILE 4 H -0.12 0.65 0.30 -0.55 8.25 8.53 3h34A1 ILE 4 HA -0.19 0.16 0.97 -0.75 4.18 4.37 3h34A1 ILE 4 HB -0.18 -0.04 0.10 -0.04 1.89 1.73 3h34A1 ILE 4 HG12 -0.16 0.06 -0.11 -0.04 1.49 1.23 3h34A1 ILE 4 HG13 -0.12 -0.06 -0.36 -0.04 1.21 0.63 3h34A1 ILE 4 HG23 -0.66 0.00 -0.13 -0.04 0.93 0.10 3h34A1 ILE 4 HD13 -0.24 0.01 -0.04 -0.04 0.88 0.57 3h34A1 LEU 5 H -0.23 0.20 0.17 -0.55 8.37 7.97 3h34A1 LEU 5 HA -0.15 0.22 0.99 -0.75 4.35 4.67 3h34A1 LEU 5 HB2 -0.07 -0.00 0.12 -0.04 1.64 1.65 3h34A1 LEU 5 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 3h34A1 LEU 5 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 3h34A1 LEU 5 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 3h34A1 LEU 5 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 3h34A1 PHE 6 H 0.04 0.71 0.29 -0.55 8.34 8.84 3h34A1 PHE 6 HA 0.05 0.24 1.01 -0.75 4.62 5.17 3h34A1 PHE 6 HB2 0.09 -0.05 0.22 -0.04 3.15 3.37 3h34A1 PHE 6 HB3 0.16 0.04 0.02 -0.04 3.06 3.24 3h34A1 PHE 6 HD2 0.04 0.03 -0.05 -0.04 7.28 7.27 3h34A1 PHE 6 HE2 -0.42 -0.01 -0.06 -0.04 7.38 6.85 3h34A1 PHE 6 HZ -0.42 0.01 -0.06 -0.04 7.32 6.81 3h34A1 PRO 7 HA 0.10 -0.03 0.46 -0.51 4.44 4.47 3h34A1 PRO 7 HB2 0.09 0.02 0.01 -0.04 2.28 2.35 3h34A1 PRO 7 HB3 0.07 0.02 0.06 -0.04 2.02 2.12 3h34A1 PRO 7 HG2 0.06 0.06 0.06 -0.04 2.03 2.16 3h34A1 PRO 7 HG3 0.06 0.02 -0.00 -0.04 2.03 2.06 3h34A1 PRO 7 HD2 0.16 0.09 0.22 -0.04 3.68 4.11 3h34A1 PRO 7 HD3 0.09 0.37 0.05 -0.04 3.65 4.12 3h34A1 SER 8 H 0.10 0.18 0.08 -0.55 8.46 8.28 3h34A1 SER 8 HA 0.09 0.12 0.59 -0.75 4.49 4.53 3h34A1 SER 8 HB2 0.19 0.16 -0.27 -0.04 3.95 4.00 3h34A1 SER 8 HB3 0.24 0.35 -0.29 -0.04 3.93 4.19 3h34A1 LYS 9 H 0.03 0.20 0.12 -0.55 8.42 8.21 3h34A1 LYS 9 HA 0.02 0.12 0.45 -0.75 4.32 4.15 3h34A1 LYS 9 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.88 3h34A1 LYS 9 HB3 -0.01 0.06 0.12 -0.04 1.79 1.91 3h34A1 LYS 9 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 3h34A1 LYS 9 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 3h34A1 LYS 9 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 3h34A1 LYS 9 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 3h34A1 LYS 9 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3h34A1 LYS 9 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3h34A1 ASN 10 H -0.02 -0.00 -0.46 -0.55 8.53 7.50 3h34A1 ASN 10 HA -0.09 0.23 0.85 -0.75 4.76 5.00 3h34A1 ASN 10 HB2 -0.20 -0.07 -0.03 -0.04 2.88 2.53 3h34A1 ASN 10 HB3 -0.71 0.03 -0.02 -0.04 2.79 2.05 3h34A1 ASN 10 HD21 -0.21 -0.05 0.02 -0.04 7.03 6.75 3h34A1 ASN 10 HD22 -0.96 -0.00 -0.00 -0.04 7.74 6.74 3h34A1 GLY 11 H 0.06 0.29 -0.44 -0.55 8.43 7.80 3h34A1 GLY 11 HA2 0.08 -0.04 0.29 -0.51 4.01 3.83 3h34A1 GLY 11 HA3 0.12 0.37 0.71 -0.51 4.01 4.70 3h34A1 ALA 12 H 0.10 0.03 0.13 -0.55 8.40 8.11 3h34A1 ALA 12 HA 0.15 0.20 0.50 -0.75 4.34 4.43 3h34A1 ALA 12 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 3h34A1 VAL 13 H 0.18 0.58 0.31 -0.55 8.24 8.77 3h34A1 VAL 13 HA 0.08 0.31 1.05 -0.75 4.13 4.81 3h34A1 VAL 13 HB 0.31 -0.08 0.15 -0.04 2.12 2.45 3h34A1 VAL 13 HG13 0.15 0.02 -0.19 -0.04 0.97 0.92 3h34A1 VAL 13 HG23 -0.18 0.04 -0.18 -0.04 0.95 0.59 3h34A1 THR 14 H 0.10 0.30 0.17 -0.55 8.28 8.30 3h34A1 THR 14 HA 0.04 0.13 0.89 -0.75 4.39 4.70 3h34A1 THR 14 HB 0.07 0.04 0.15 -0.04 4.32 4.54 3h34A1 THR 14 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 3h34A1 PHE 15 H 0.07 0.77 0.31 -0.55 8.34 8.93 3h34A1 PHE 15 HA 0.08 0.16 0.96 -0.75 4.62 5.07 3h34A1 PHE 15 HB2 0.28 0.02 -0.08 -0.04 3.15 3.32 3h34A1 PHE 15 HB3 -0.14 0.07 0.18 -0.04 3.06 3.13 3h34A1 PHE 15 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.17 3h34A1 PHE 15 HE2 -0.48 0.04 -0.08 -0.04 7.38 6.82 3h34A1 PHE 15 HZ 0.03 0.06 -0.07 -0.04 7.32 7.29 3h34A1 THR 16 H 0.06 0.27 0.11 -0.55 8.28 8.17 3h34A1 THR 16 HA -0.12 0.12 0.69 -0.75 4.39 4.33 3h34A1 THR 16 HB 0.03 -0.10 0.16 -0.04 4.32 4.38 3h34A1 THR 16 HG23 0.04 0.03 -0.00 -0.04 1.22 1.24 3h34A1 HIS 17 H -0.45 0.44 0.15 -0.55 8.41 8.01 3h34A1 HIS 17 HA -1.06 0.01 0.30 -0.75 4.63 3.12 3h34A1 HIS 17 HB2 -0.33 -0.05 0.04 -0.04 3.26 2.88 3h34A1 HIS 17 HB3 -0.18 0.09 0.13 -0.04 3.20 3.20 3h34A1 HIS 17 HD2 0.31 -0.05 -0.02 -0.04 6.97 7.17 3h34A1 HIS 17 HE1 0.08 -0.03 -0.09 -0.04 7.75 7.66 3h34A1 LYS 18 H -0.08 0.47 0.17 -0.55 8.42 8.42 3h34A1 LYS 18 HA -0.19 0.10 0.44 -0.75 4.32 3.92 3h34A1 LYS 18 HB2 -0.05 -0.03 0.15 -0.04 1.87 1.91 3h34A1 LYS 18 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.80 3h34A1 LYS 18 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 3h34A1 LYS 18 HG3 -0.03 0.02 -0.21 -0.04 1.46 1.20 3h34A1 LYS 18 HD2 -0.08 0.02 0.07 -0.04 1.69 1.66 3h34A1 LYS 18 HD3 -0.06 -0.00 0.00 -0.04 1.68 1.58 3h34A1 LYS 18 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3h34A1 LYS 18 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3h34A1 ARG 19 H -0.02 0.08 -0.17 -0.55 8.46 7.80 3h34A1 ARG 19 HA 0.04 0.05 0.35 -0.75 4.34 4.02 3h34A1 ARG 19 HB2 0.04 -0.05 0.09 -0.04 1.90 1.94 3h34A1 ARG 19 HB3 0.08 0.09 0.10 -0.04 1.80 2.03 3h34A1 ARG 19 HG2 0.18 0.03 -0.16 -0.04 1.67 1.69 3h34A1 ARG 19 HG3 0.14 -0.01 0.05 -0.04 1.67 1.81 3h34A1 ARG 19 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 3h34A1 ARG 19 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 3h34A1 HIS 20 H 0.17 0.55 -0.28 -0.55 8.41 8.30 3h34A1 HIS 20 HA 0.25 0.00 0.39 -0.75 4.63 4.52 3h34A1 HIS 20 HB2 0.01 0.21 0.12 -0.04 3.26 3.56 3h34A1 HIS 20 HB3 0.19 -0.04 -0.02 -0.04 3.20 3.29 3h34A1 HIS 20 HD2 0.26 0.01 -0.02 -0.04 6.97 7.18 3h34A1 HIS 20 HE1 0.20 -0.05 0.03 -0.04 7.75 7.88 3h34A1 SER 21 H 0.06 0.50 -0.36 -0.55 8.46 8.11 3h34A1 SER 21 HA 0.09 0.14 0.51 -0.75 4.49 4.48 3h34A1 SER 21 HB2 -0.03 0.18 0.14 -0.04 3.95 4.20 3h34A1 SER 21 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.93 3h34A1 GLU 22 H 0.06 0.56 -0.40 -0.55 8.60 8.27 3h34A1 GLU 22 HA -0.13 0.07 0.54 -0.75 4.29 4.03 3h34A1 GLU 22 HB2 -0.30 0.12 0.08 -0.04 2.09 1.95 3h34A1 GLU 22 HB3 -0.37 -0.07 0.09 -0.04 1.99 1.60 3h34A1 GLU 22 HG2 -0.09 -0.04 -0.01 -0.04 2.34 2.16 3h34A1 GLU 22 HG3 -0.03 0.07 0.08 -0.04 2.34 2.42 3h34A1 PHE 23 H 0.17 0.31 -0.30 -0.55 8.34 7.96 3h34A1 PHE 23 HA -0.01 0.16 0.84 -0.75 4.62 4.85 3h34A1 PHE 23 HB2 -0.05 0.07 0.07 -0.04 3.15 3.20 3h34A1 PHE 23 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 3h34A1 PHE 23 HD2 -0.08 0.06 -0.03 -0.04 7.28 7.19 3h34A1 PHE 23 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.20 3h34A1 PHE 23 HZ -0.05 -0.04 -0.04 -0.04 7.32 7.15 3h34A1 VAL 24 H 0.16 0.42 0.11 -0.55 8.24 8.38 3h34A1 VAL 24 HA 0.12 0.10 0.91 -0.75 4.13 4.50 3h34A1 VAL 24 HB 0.18 0.02 0.03 -0.04 2.12 2.31 3h34A1 VAL 24 HG13 0.12 -0.03 -0.09 -0.04 0.97 0.93 3h34A1 VAL 24 HG23 0.24 0.02 -0.08 -0.04 0.95 1.08 3h34A1 ARG 25 H 0.06 0.15 0.09 -0.55 8.46 8.21 3h34A1 ARG 25 HA 0.03 0.15 0.31 -0.75 4.34 4.08 3h34A1 ARG 25 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 3h34A1 ARG 25 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 3h34A1 ARG 25 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 3h34A1 ARG 25 HG3 0.03 -0.03 -0.19 -0.04 1.67 1.43 3h34A1 ARG 25 HD2 0.01 0.07 0.05 -0.04 3.22 3.32 3h34A1 ARG 25 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 3h34A1 GLU 26 H 0.07 0.09 -0.09 -0.55 8.60 8.11 3h34A1 GLU 26 HA 0.06 0.28 1.08 -0.75 4.29 4.95 3h34A1 GLU 26 HB2 0.06 0.01 0.04 -0.04 2.09 2.16 3h34A1 GLU 26 HB3 0.06 -0.16 -0.02 -0.04 1.99 1.83 3h34A1 GLU 26 HG2 0.04 0.10 -0.09 -0.04 2.34 2.34 3h34A1 GLU 26 HG3 0.04 -0.00 -0.12 -0.04 2.34 2.22 3h34A1 CYS 27 H 0.08 0.22 0.17 -0.55 8.50 8.42 3h34A1 CYS 27 HA 0.19 0.15 0.40 -0.75 4.58 4.57 3h34A1 CYS 27 HB2 0.09 0.03 0.04 -0.04 2.97 3.09 3h34A1 CYS 27 HB3 0.16 0.01 0.05 -0.04 2.97 3.15 3h34A1 ARG 28 H 0.09 0.06 -0.17 -0.55 8.46 7.89 3h34A1 ARG 28 HA 0.14 0.22 0.25 -0.75 4.34 4.19 3h34A1 ARG 28 HB2 0.07 -0.01 0.03 -0.04 1.90 1.94 3h34A1 ARG 28 HB3 0.06 -0.03 -0.08 -0.04 1.80 1.71 3h34A1 ARG 28 HG2 0.05 -0.04 -0.06 -0.04 1.67 1.58 3h34A1 ARG 28 HG3 0.06 0.05 -0.04 -0.04 1.67 1.70 3h34A1 ARG 28 HD2 0.09 0.24 -0.30 -0.04 3.22 3.20 3h34A1 ARG 28 HD3 0.06 -0.01 -0.14 -0.04 3.22 3.08 3h34A1 SER 29 H 0.10 0.27 -0.69 -0.55 8.46 7.60 3h34A1 SER 29 HA 0.06 0.05 0.38 -0.75 4.49 4.23 3h34A1 SER 29 HB2 0.10 0.18 0.03 -0.04 3.95 4.21 3h34A1 SER 29 HB3 0.07 0.01 0.05 -0.04 3.93 4.01 3h34A1 CYS 30 H 0.11 0.32 -0.29 -0.55 8.50 8.10 3h34A1 CYS 30 HA 0.07 0.17 0.91 -0.75 4.58 4.98 3h34A1 CYS 30 HB2 -0.02 0.05 0.01 -0.04 2.97 2.96 3h34A1 CYS 30 HB3 0.00 -0.09 0.02 -0.04 2.97 2.87 3h34A1 HIS 31 H 0.17 0.26 0.13 -0.55 8.41 8.42 3h34A1 HIS 31 HA 0.08 0.13 0.90 -0.75 4.63 5.00 3h34A1 HIS 31 HB2 0.08 0.00 -0.19 -0.04 3.26 3.11 3h34A1 HIS 31 HB3 0.06 0.12 -0.12 -0.04 3.20 3.21 3h34A1 HIS 31 HD2 0.15 0.04 0.02 -0.04 6.97 7.14 3h34A1 HIS 31 HE1 0.03 0.09 0.01 -0.04 7.75 7.84 3h34A1 GLU 32 H 0.18 0.10 0.04 -0.55 8.60 8.38 3h34A1 GLU 32 HA 0.08 0.12 0.49 -0.75 4.29 4.22 3h34A1 GLU 32 HB2 0.07 0.11 0.03 -0.04 2.09 2.26 3h34A1 GLU 32 HB3 0.05 -0.10 0.14 -0.04 1.99 2.03 3h34A1 GLU 32 HG2 0.06 0.00 0.04 -0.04 2.34 2.39 3h34A1 GLU 32 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3h34A1 LYS 33 H 0.04 0.09 0.09 -0.55 8.42 8.09 3h34A1 LYS 33 HA 0.04 0.05 0.27 -0.75 4.32 3.93 3h34A1 LYS 33 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 3h34A1 LYS 33 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 3h34A1 LYS 33 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 3h34A1 LYS 33 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 3h34A1 LYS 33 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 3h34A1 LYS 33 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3h34A1 LYS 33 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3h34A1 LYS 33 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 3h34A1 THR 34 H 0.02 -0.00 -0.32 -0.55 8.28 7.44 3h34A1 THR 34 HA -0.01 0.22 0.86 -0.75 4.39 4.71 3h34A1 THR 34 HB 0.00 -0.08 0.03 -0.04 4.32 4.24 3h34A1 THR 34 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 3h34A1 PRO 35 HA -0.51 0.01 0.44 -0.51 4.44 3.87 3h34A1 PRO 35 HB2 -0.18 -0.00 0.06 -0.04 2.28 2.11 3h34A1 PRO 35 HB3 -0.50 0.02 0.05 -0.04 2.02 1.54 3h34A1 PRO 35 HG2 -0.06 -0.00 0.06 -0.04 2.03 1.99 3h34A1 PRO 35 HG3 -0.07 0.03 -0.04 -0.04 2.03 1.91 3h34A1 PRO 35 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 3h34A1 PRO 35 HD3 -0.02 0.36 0.24 -0.04 3.65 4.19 3h34A1 GLY 36 H -0.24 0.28 0.21 -0.55 8.43 8.13 3h34A1 GLY 36 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 3h34A1 GLY 36 HA3 -0.03 0.10 0.48 -0.51 4.01 4.05 3h34A1 LYS 37 H -0.00 0.11 0.12 -0.55 8.42 8.09 3h34A1 LYS 37 HA -0.03 0.05 0.43 -0.75 4.32 4.02 3h34A1 LYS 37 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 3h34A1 LYS 37 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 3h34A1 LYS 37 HG2 -0.03 0.04 0.05 -0.04 1.46 1.47 3h34A1 LYS 37 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.47 3h34A1 LYS 37 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3h34A1 LYS 37 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3h34A1 LYS 37 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 3h34A1 LYS 37 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h34A1 ILE 38 H -0.10 0.15 0.18 -0.55 8.25 7.93 3h34A1 ILE 38 HA -0.03 0.13 0.84 -0.75 4.18 4.36 3h34A1 ILE 38 HB -0.21 -0.05 0.19 -0.04 1.89 1.78 3h34A1 ILE 38 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 3h34A1 ILE 38 HG13 -0.05 0.09 0.02 -0.04 1.21 1.23 3h34A1 ILE 38 HG23 -0.37 -0.03 -0.11 -0.04 0.93 0.38 3h34A1 ILE 38 HD13 -0.34 0.01 0.01 -0.04 0.88 0.53 3h34A1 ARG 39 H -0.02 0.22 0.13 -0.55 8.46 8.23 3h34A1 ARG 39 HA -0.01 0.08 0.34 -0.75 4.34 3.99 3h34A1 ARG 39 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 3h34A1 ARG 39 HB3 -0.01 0.03 0.03 -0.04 1.80 1.82 3h34A1 ARG 39 HG2 -0.00 0.02 0.04 -0.04 1.67 1.69 3h34A1 ARG 39 HG3 -0.01 0.03 0.12 -0.04 1.67 1.77 3h34A1 ARG 39 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 3h34A1 ARG 39 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 3h34A1 ASN 40 H -0.06 0.07 -0.19 -0.55 8.53 7.80 3h34A1 ASN 40 HA -0.03 0.26 0.83 -0.75 4.76 5.07 3h34A1 ASN 40 HB2 -0.02 -0.03 0.15 -0.04 2.88 2.93 3h34A1 ASN 40 HB3 -0.02 0.01 0.01 -0.04 2.79 2.76 3h34A1 ASN 40 HD21 0.04 0.04 -0.03 -0.04 7.03 7.04 3h34A1 ASN 40 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 3h34A1 PHE 41 H -0.00 0.49 -0.41 -0.55 8.34 7.86 3h34A1 PHE 41 HA -0.42 -0.04 0.44 -0.75 4.62 3.84 3h34A1 PHE 41 HB2 -0.35 0.02 0.17 -0.04 3.15 2.95 3h34A1 PHE 41 HB3 -0.18 0.04 0.10 -0.04 3.06 2.97 3h34A1 PHE 41 HD2 -0.49 0.01 -0.07 -0.04 7.28 6.69 3h34A1 PHE 41 HE2 -0.57 0.02 -0.04 -0.04 7.38 6.75 3h34A1 PHE 41 HZ -1.41 0.01 -0.03 -0.04 7.32 5.84 3h34A1 GLY 42 H -0.93 0.21 0.28 -0.55 8.43 7.44 3h34A1 GLY 42 HA2 -0.35 0.12 0.33 -0.51 4.01 3.59 3h34A1 GLY 42 HA3 -0.22 0.13 0.49 -0.51 4.01 3.90 3h34A1 LYS 43 H -0.22 0.21 0.16 -0.55 8.42 8.01 3h34A1 LYS 43 HA -0.49 0.10 0.39 -0.75 4.32 3.56 3h34A1 LYS 43 HB2 -0.20 0.04 0.16 -0.04 1.87 1.82 3h34A1 LYS 43 HB3 -0.19 -0.03 0.17 -0.04 1.79 1.69 3h34A1 LYS 43 HG2 -0.40 0.02 -0.25 -0.04 1.46 0.79 3h34A1 LYS 43 HG3 -0.57 0.02 0.03 -0.04 1.46 0.89 3h34A1 LYS 43 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 3h34A1 LYS 43 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 3h34A1 LYS 43 HE2 -0.04 0.04 0.00 -0.04 2.99 2.95 3h34A1 LYS 43 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.84 3h34A1 ASP 44 H -0.18 0.13 -0.04 -0.55 8.40 7.76 3h34A1 ASP 44 HA -0.13 0.10 0.41 -0.75 4.63 4.25 3h34A1 ASP 44 HB2 -0.08 0.01 0.07 -0.04 2.71 2.67 3h34A1 ASP 44 HB3 -0.06 0.07 -0.00 -0.04 2.70 2.66 3h34A1 TYR 45 H -0.09 0.12 -0.16 -0.55 8.29 7.61 3h34A1 TYR 45 HA -0.14 0.09 0.43 -0.75 4.56 4.18 3h34A1 TYR 45 HB2 -0.15 0.10 0.06 -0.04 3.06 3.03 3h34A1 TYR 45 HB3 -0.39 -0.13 0.20 -0.04 2.98 2.62 3h34A1 TYR 45 HD2 -0.34 -0.03 -0.10 -0.04 7.15 6.65 3h34A1 TYR 45 HE2 0.04 0.06 -0.03 -0.04 6.85 6.88 3h34A1 ALA 46 H -0.34 0.57 -0.08 -0.55 8.40 8.01 3h34A1 ALA 46 HA -0.36 0.01 0.50 -0.75 4.34 3.74 3h34A1 ALA 46 HB3 -0.43 0.01 0.09 -0.04 1.41 1.04 3h34A1 HIS 47 H -0.21 0.71 0.04 -0.55 8.41 8.40 3h34A1 HIS 47 HA -0.13 -0.01 0.49 -0.75 4.63 4.23 3h34A1 HIS 47 HB2 -0.10 0.07 0.12 -0.04 3.26 3.31 3h34A1 HIS 47 HB3 -0.07 -0.00 0.05 -0.04 3.20 3.13 3h34A1 HIS 47 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.85 3h34A1 HIS 47 HE1 0.23 0.00 -0.03 -0.04 7.75 7.90 3h34A1 LYS 48 H -0.15 0.35 -0.33 -0.55 8.42 7.73 3h34A1 LYS 48 HA -0.08 0.08 0.58 -0.75 4.32 4.14 3h34A1 LYS 48 HB2 -0.09 -0.04 0.09 -0.04 1.87 1.79 3h34A1 LYS 48 HB3 -0.20 0.11 0.21 -0.04 1.79 1.86 3h34A1 LYS 48 HG2 -0.10 -0.04 -0.02 -0.04 1.46 1.25 3h34A1 LYS 48 HG3 -0.15 0.05 -0.30 -0.04 1.46 1.01 3h34A1 LYS 48 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 3h34A1 LYS 48 HD3 -0.07 0.00 0.10 -0.04 1.68 1.66 3h34A1 LYS 48 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 3h34A1 LYS 48 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.88 3h34A1 THR 49 H -0.41 0.54 0.07 -0.55 8.28 7.94 3h34A1 THR 49 HA -0.22 0.13 0.64 -0.75 4.39 4.19 3h34A1 THR 49 HB -0.33 0.04 0.06 -0.04 4.32 4.05 3h34A1 THR 49 HG23 -0.72 0.03 0.08 -0.04 1.22 0.57 3h34A1 CYS 51 H -0.29 0.36 0.19 -0.55 8.50 8.21 3h34A1 CYS 51 HA -0.30 0.06 0.45 -0.75 4.58 4.04 3h34A1 CYS 51 HB2 -0.17 0.06 0.18 -0.04 2.97 2.99 3h34A1 CYS 51 HB3 -0.22 -0.00 0.01 -0.04 2.97 2.72 3h34A1 LYS 52 H -0.16 0.28 0.02 -0.55 8.42 8.00 3h34A1 LYS 52 HA -0.13 0.14 0.42 -0.75 4.32 4.00 3h34A1 LYS 52 HB2 -0.09 -0.08 0.13 -0.04 1.87 1.78 3h34A1 LYS 52 HB3 -0.09 0.39 0.19 -0.04 1.79 2.24 3h34A1 LYS 52 HG2 -0.06 -0.01 -0.10 -0.04 1.46 1.25 3h34A1 LYS 52 HG3 -0.04 -0.00 0.11 -0.04 1.46 1.49 3h34A1 LYS 52 HD2 -0.20 -0.05 0.03 -0.04 1.69 1.43 3h34A1 LYS 52 HD3 -0.16 0.01 0.04 -0.04 1.68 1.53 3h34A1 LYS 52 HE2 -0.06 0.15 0.07 -0.04 2.99 3.11 3h34A1 LYS 52 HE3 -0.12 -0.08 0.03 -0.04 2.99 2.78 3h34A1 GLY 53 H -0.13 0.17 -0.59 -0.55 8.43 7.33 3h34A1 GLY 53 HA2 -0.05 -0.04 0.36 -0.51 4.01 3.78 3h34A1 GLY 53 HA3 -0.08 0.33 0.33 -0.51 4.01 4.08 3h34A1 CYS 54 H -0.12 0.53 -0.18 -0.55 8.50 8.19 3h34A1 CYS 54 HA 0.01 -0.01 0.46 -0.75 4.58 4.28 3h34A1 CYS 54 HB2 -0.01 0.03 0.15 -0.04 2.97 3.10 3h34A1 CYS 54 HB3 -0.04 0.11 0.16 -0.04 2.97 3.16 3h34A1 HIS 55 H -0.09 0.42 -0.20 -0.55 8.41 8.00 3h34A1 HIS 55 HA -0.00 0.21 0.46 -0.75 4.63 4.55 3h34A1 HIS 55 HB2 -0.01 0.08 -0.00 -0.04 3.26 3.30 3h34A1 HIS 55 HB3 -0.01 0.02 -0.38 -0.04 3.20 2.79 3h34A1 HIS 55 HD2 0.04 -0.06 -0.02 -0.04 6.97 6.88 3h34A1 HIS 55 HE1 0.10 -0.10 -0.01 -0.04 7.75 7.70 3h34A1 GLU 56 H 0.05 0.50 -0.30 -0.55 8.60 8.31 3h34A1 GLU 56 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 3h34A1 GLU 56 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3h34A1 GLU 56 HB3 -0.00 0.14 0.17 -0.04 1.99 2.26 3h34A1 GLU 56 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.22 3h34A1 GLU 56 HG3 0.00 0.00 -0.17 -0.04 2.34 2.13 3h34A1 VAL 57 H 0.02 0.51 -0.00 -0.55 8.24 8.22 3h34A1 VAL 57 HA 0.01 0.01 0.44 -0.75 4.13 3.83 3h34A1 VAL 57 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 3h34A1 VAL 57 HG13 0.02 0.03 0.12 -0.04 0.97 1.09 3h34A1 VAL 57 HG23 0.01 -0.03 -0.01 -0.04 0.95 0.88 3h34A1 ARG 58 H 0.04 0.60 -0.11 -0.55 8.46 8.45 3h34A1 ARG 58 HA 0.03 0.08 0.67 -0.75 4.34 4.37 3h34A1 ARG 58 HB2 0.05 0.11 0.10 -0.04 1.90 2.12 3h34A1 ARG 58 HB3 0.04 -0.08 0.09 -0.04 1.80 1.81 3h34A1 ARG 58 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.60 3h34A1 ARG 58 HG3 0.06 0.12 0.07 -0.04 1.67 1.87 3h34A1 ARG 58 HD2 0.08 0.00 -0.03 -0.04 3.22 3.23 3h34A1 ARG 58 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 3h34A1 GLY 59 H 0.02 0.40 -0.29 -0.55 8.43 8.02 3h34A1 GLY 59 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 3h34A1 GLY 59 HA3 0.00 -0.00 0.44 -0.51 4.01 3.94 3h34A1 ALA 60 H -0.01 0.25 -0.16 -0.55 8.40 7.94 3h34A1 ALA 60 HA -0.08 0.07 0.78 -0.75 4.34 4.35 3h34A1 ALA 60 HB3 -0.09 -0.01 -0.07 -0.04 1.41 1.20 3h34A1 GLY 61 H -0.20 0.04 0.06 -0.55 8.43 7.79 3h34A1 GLY 61 HA2 -0.43 -0.01 0.36 -0.51 4.01 3.43 3h34A1 GLY 61 HA3 -1.06 0.19 0.72 -0.51 4.01 3.35 3h34A1 PRO 62 HA -0.03 -0.01 0.53 -0.51 4.44 4.42 3h34A1 PRO 62 HB2 0.04 -0.01 -0.29 -0.04 2.28 1.98 3h34A1 PRO 62 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 3h34A1 PRO 62 HG2 0.16 -0.00 0.01 -0.04 2.03 2.15 3h34A1 PRO 62 HG3 0.05 0.19 0.01 -0.04 2.03 2.24 3h34A1 PRO 62 HD2 -0.36 0.10 0.19 -0.04 3.68 3.57 3h34A1 PRO 62 HD3 -0.13 0.10 0.15 -0.04 3.65 3.72 3h34A1 THR 63 H 0.02 -0.06 0.18 -0.55 8.28 7.87 3h34A1 THR 63 HA 0.06 0.22 0.80 -0.75 4.39 4.72 3h34A1 THR 63 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 3h34A1 THR 63 HG23 0.06 0.07 -0.27 -0.04 1.22 1.04 3h34A1 LYS 64 H 0.02 -0.08 0.12 -0.55 8.42 7.92 3h34A1 LYS 64 HA 0.00 0.12 0.56 -0.75 4.32 4.24 3h34A1 LYS 64 HB2 0.01 -0.03 0.09 -0.04 1.87 1.91 3h34A1 LYS 64 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 3h34A1 LYS 64 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 3h34A1 LYS 64 HG3 0.00 -0.03 0.06 -0.04 1.46 1.46 3h34A1 LYS 64 HD2 0.00 0.05 0.00 -0.04 1.69 1.71 3h34A1 LYS 64 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3h34A1 LYS 64 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 3h34A1 LYS 64 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3h34A1 CYS 65 H 0.01 0.17 0.17 -0.55 8.50 8.30 3h34A1 CYS 65 HA 0.10 0.10 0.30 -0.75 4.58 4.32 3h34A1 CYS 65 HB2 0.02 -0.07 0.16 -0.04 2.97 3.04 3h34A1 CYS 65 HB3 0.03 0.08 0.05 -0.04 2.97 3.09 3h34A1 LYS 66 H 0.04 0.08 -0.09 -0.55 8.42 7.89 3h34A1 LYS 66 HA 0.10 0.33 0.45 -0.75 4.32 4.44 3h34A1 LYS 66 HB2 0.04 0.09 0.08 -0.04 1.87 2.03 3h34A1 LYS 66 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 3h34A1 LYS 66 HG2 0.03 -0.14 -0.01 -0.04 1.46 1.30 3h34A1 LYS 66 HG3 0.03 0.04 -0.21 -0.04 1.46 1.27 3h34A1 LYS 66 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 3h34A1 LYS 66 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 3h34A1 LYS 66 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3h34A1 LYS 66 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3h34A1 LEU 67 H 0.05 0.33 -0.52 -0.55 8.37 7.67 3h34A1 LEU 67 HA 0.03 0.15 0.55 -0.75 4.35 4.32 3h34A1 LEU 67 HB2 0.03 0.04 0.01 -0.04 1.64 1.67 3h34A1 LEU 67 HB3 0.01 0.00 0.08 -0.04 1.64 1.70 3h34A1 LEU 67 HG 0.02 -0.11 -0.09 -0.04 1.64 1.42 3h34A1 LEU 67 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 3h34A1 LEU 67 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 3h34A1 CYS 68 H 0.07 0.26 -0.30 -0.55 8.50 7.97 3h34A1 CYS 68 HA 0.05 0.15 0.84 -0.75 4.58 4.87 3h34A1 CYS 68 HB2 0.05 0.02 -0.18 -0.04 2.97 2.82 3h34A1 CYS 68 HB3 -0.04 0.05 -0.01 -0.04 2.97 2.92 3h34A1 HIS 69 H 0.13 0.58 0.13 -0.55 8.41 8.71 3h34A1 HIS 69 HA 0.08 0.13 0.40 -0.75 4.63 4.49 3h34A1 HIS 69 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 3h34A1 HIS 69 HB3 0.05 0.19 0.08 -0.04 3.20 3.47 3h34A1 HIS 69 HD2 0.04 0.02 0.03 -0.04 6.97 7.01 3h34A1 HIS 69 HE1 0.06 -0.12 -0.09 -0.04 7.75 7.56 3h34A1 THR 70 H 0.08 0.32 -0.10 -0.55 8.28 8.04 3h34A1 THR 70 HA 0.07 0.25 0.67 -0.75 4.39 4.63 3h34A1 THR 70 HB 0.05 -0.07 0.03 -0.04 4.32 4.29 3h34A1 THR 70 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 3h34A1 GLY 71 H 0.09 0.57 -0.11 -0.55 8.43 8.44 3h34A1 GLY 71 HA2 0.05 0.11 0.20 -0.51 4.01 3.87 3h34A1 GLY 71 HA3 0.07 -0.14 0.21 -0.51 4.01 3.64