============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 25 1.000 10.879 -0.270 -3.627 -99.200 -91.000 HIS 26 0.900 7.648 7.521 -1.049 -99.200 -91.000 PHE 28 1.000 11.457 9.088 4.432 -99.200 -91.000 TYR 35 0.840 17.887 9.089 7.477 -99.200 -91.000 TRP 42 1.040 18.779 7.737 -8.690 -99.200 -91.000 TRP6 42 1.020 20.287 8.506 -10.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f62A12 ALA 1 HA -0.02 -0.05 0.16 -0.75 4.34 3.68 1f62A12 ALA 1 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 1f62A12 ARG 2 H -0.03 0.12 0.02 -0.55 8.46 8.01 1f62A12 ARG 2 HA -0.02 0.01 0.26 -0.75 4.34 3.84 1f62A12 ARG 2 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 1f62A12 ARG 2 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 1f62A12 ARG 2 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 1f62A12 ARG 2 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.60 1f62A12 ARG 2 HD2 0.00 -0.01 -0.16 -0.04 3.22 3.02 1f62A12 ARG 2 HD3 -0.01 0.04 -0.10 -0.04 3.22 3.11 1f62A12 CYS 3 H -0.11 0.14 0.14 -0.55 8.50 8.12 1f62A12 CYS 3 HA -0.17 0.11 0.39 -0.75 4.58 4.15 1f62A12 CYS 3 HB2 -0.65 0.06 -0.09 -0.04 2.97 2.25 1f62A12 CYS 3 HB3 -0.03 -0.04 0.07 -0.04 2.97 2.93 1f62A12 LYS 4 H -0.19 0.54 0.25 -0.55 8.42 8.47 1f62A12 LYS 4 HA -0.08 0.14 0.40 -0.75 4.32 4.03 1f62A12 LYS 4 HB2 -0.20 0.00 0.15 -0.04 1.87 1.78 1f62A12 LYS 4 HB3 -0.08 0.04 0.03 -0.04 1.79 1.74 1f62A12 LYS 4 HG2 -0.04 0.05 0.04 -0.04 1.46 1.47 1f62A12 LYS 4 HG3 -0.06 -0.01 0.15 -0.04 1.46 1.50 1f62A12 LYS 4 HD2 0.02 -0.10 0.11 -0.04 1.69 1.68 1f62A12 LYS 4 HD3 0.00 0.04 0.05 -0.04 1.68 1.72 1f62A12 LYS 4 HE2 0.01 -0.11 0.16 -0.04 2.99 3.01 1f62A12 LYS 4 HE3 0.02 0.11 0.12 -0.04 2.99 3.20 1f62A12 VAL 5 H -0.36 0.04 0.00 -0.55 8.24 7.38 1f62A12 VAL 5 HA -0.15 0.14 0.35 -0.75 4.13 3.71 1f62A12 VAL 5 HB -0.20 -0.22 0.15 -0.04 2.12 1.82 1f62A12 VAL 5 HG13 -0.04 0.05 -0.07 -0.04 0.97 0.87 1f62A12 VAL 5 HG23 -0.81 0.04 0.06 -0.04 0.95 0.19 1f62A12 CYS 6 H -0.03 -0.06 -0.08 -0.55 8.50 7.79 1f62A12 CYS 6 HA -0.01 0.17 0.31 -0.75 4.58 4.30 1f62A12 CYS 6 HB2 0.01 0.06 -0.03 -0.04 2.97 2.96 1f62A12 CYS 6 HB3 0.02 0.02 0.03 -0.04 2.97 2.99 1f62A12 ARG 7 H -0.00 0.05 -0.27 -0.55 8.46 7.68 1f62A12 ARG 7 HA -0.00 0.10 0.21 -0.75 4.34 3.89 1f62A12 ARG 7 HB2 -0.01 0.17 0.09 -0.04 1.90 2.11 1f62A12 ARG 7 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.84 1f62A12 ARG 7 HG2 -0.02 -0.08 -0.01 -0.04 1.67 1.52 1f62A12 ARG 7 HG3 -0.04 0.04 -0.20 -0.04 1.67 1.43 1f62A12 ARG 7 HD2 -0.02 -0.10 -0.03 -0.04 3.22 3.03 1f62A12 ARG 7 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 1f62A12 LYS 8 H 0.05 -0.00 -0.22 -0.55 8.42 7.69 1f62A12 LYS 8 HA 0.01 0.19 0.73 -0.75 4.32 4.49 1f62A12 LYS 8 HB2 -0.01 0.15 -0.19 -0.04 1.87 1.78 1f62A12 LYS 8 HB3 -0.00 -0.14 -0.05 -0.04 1.79 1.56 1f62A12 LYS 8 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.39 1f62A12 LYS 8 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.33 1f62A12 LYS 8 HD2 -0.03 -0.18 -0.75 -0.04 1.69 0.70 1f62A12 LYS 8 HD3 -0.04 0.13 -0.23 -0.04 1.68 1.50 1f62A12 LYS 8 HE2 -0.07 0.06 -0.08 -0.04 2.99 2.86 1f62A12 LYS 8 HE3 -0.08 -0.06 -0.10 -0.04 2.99 2.72 1f62A12 LYS 9 H 0.01 0.22 0.06 -0.55 8.42 8.16 1f62A12 LYS 9 HA 0.04 0.03 0.59 -0.75 4.32 4.22 1f62A12 LYS 9 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 1f62A12 LYS 9 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1f62A12 LYS 9 HG2 0.01 0.01 -0.02 -0.04 1.46 1.43 1f62A12 LYS 9 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 1f62A12 LYS 9 HD2 0.02 0.04 -0.04 -0.04 1.69 1.66 1f62A12 LYS 9 HD3 0.03 -0.09 -0.01 -0.04 1.68 1.57 1f62A12 LYS 9 HE2 0.02 0.06 -0.04 -0.04 2.99 3.00 1f62A12 LYS 9 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1f62A12 GLY 10 H 0.05 0.11 0.01 -0.55 8.43 8.06 1f62A12 GLY 10 HA2 -0.01 0.14 0.28 -0.51 4.01 3.92 1f62A12 GLY 10 HA3 -0.04 0.04 0.41 -0.51 4.01 3.91 1f62A12 GLU 11 H -0.06 0.18 0.07 -0.55 8.60 8.25 1f62A12 GLU 11 HA 0.06 0.21 0.45 -0.75 4.29 4.25 1f62A12 GLU 11 HB2 0.15 0.01 0.22 -0.04 2.09 2.42 1f62A12 GLU 11 HB3 -0.05 0.07 0.07 -0.04 1.99 2.03 1f62A12 GLU 11 HG2 -0.50 -0.04 0.05 -0.04 2.34 1.82 1f62A12 GLU 11 HG3 -0.14 0.00 0.08 -0.04 2.34 2.24 1f62A12 ASP 12 H 0.12 0.31 -0.55 -0.55 8.40 7.74 1f62A12 ASP 12 HA 0.28 0.04 0.29 -0.75 4.63 4.48 1f62A12 ASP 12 HB2 0.08 -0.01 0.06 -0.04 2.71 2.80 1f62A12 ASP 12 HB3 0.06 0.30 0.04 -0.04 2.70 3.06 1f62A12 ASP 13 H 0.16 0.39 -0.17 -0.55 8.40 8.23 1f62A12 ASP 13 HA 0.06 0.16 0.43 -0.75 4.63 4.52 1f62A12 ASP 13 HB2 0.08 -0.00 -0.05 -0.04 2.71 2.69 1f62A12 ASP 13 HB3 0.11 -0.07 0.13 -0.04 2.70 2.84 1f62A12 LYS 14 H 0.10 0.10 0.04 -0.55 8.42 8.10 1f62A12 LYS 14 HA 0.04 0.22 0.77 -0.75 4.32 4.59 1f62A12 LYS 14 HB2 0.06 0.02 -0.08 -0.04 1.87 1.83 1f62A12 LYS 14 HB3 0.08 -0.05 0.17 -0.04 1.79 1.96 1f62A12 LYS 14 HG2 0.10 0.02 -0.06 -0.04 1.46 1.48 1f62A12 LYS 14 HG3 0.05 0.06 0.01 -0.04 1.46 1.54 1f62A12 LYS 14 HD2 0.07 0.01 -0.00 -0.04 1.69 1.73 1f62A12 LYS 14 HD3 0.09 -0.06 0.03 -0.04 1.68 1.70 1f62A12 LYS 14 HE2 0.18 -0.00 -0.06 -0.04 2.99 3.07 1f62A12 LYS 14 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 1f62A12 LEU 15 H 0.02 0.28 -0.08 -0.55 8.37 8.04 1f62A12 LEU 15 HA 0.05 -0.04 0.29 -0.75 4.35 3.90 1f62A12 LEU 15 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.56 1f62A12 LEU 15 HB3 -0.03 -0.03 -0.21 -0.04 1.64 1.33 1f62A12 LEU 15 HG -0.11 0.08 -0.30 -0.04 1.64 1.27 1f62A12 LEU 15 HD13 -0.47 -0.07 -0.30 -0.04 0.93 0.05 1f62A12 LEU 15 HD23 -0.00 0.04 -0.32 -0.04 0.89 0.57 1f62A12 ILE 16 H 0.11 0.40 0.21 -0.55 8.25 8.42 1f62A12 ILE 16 HA 0.24 0.16 0.73 -0.75 4.18 4.56 1f62A12 ILE 16 HB 0.19 0.01 0.09 -0.04 1.89 2.14 1f62A12 ILE 16 HG12 0.11 0.07 -0.00 -0.04 1.49 1.63 1f62A12 ILE 16 HG13 0.35 -0.01 -0.07 -0.04 1.21 1.44 1f62A12 ILE 16 HG23 0.14 -0.06 -0.15 -0.04 0.93 0.82 1f62A12 ILE 16 HD13 0.05 -0.06 0.15 -0.04 0.88 0.98 1f62A12 LEU 17 H -0.03 0.48 -0.25 -0.55 8.37 8.03 1f62A12 LEU 17 HA 0.04 0.08 0.44 -0.75 4.35 4.15 1f62A12 LEU 17 HB2 -0.16 0.04 0.05 -0.04 1.64 1.53 1f62A12 LEU 17 HB3 -0.08 0.05 -0.16 -0.04 1.64 1.40 1f62A12 LEU 17 HG -0.03 -0.10 -0.18 -0.04 1.64 1.28 1f62A12 LEU 17 HD13 -0.09 0.03 -0.05 -0.04 0.93 0.77 1f62A12 LEU 17 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.62 1f62A12 CYS 18 H 0.06 0.42 0.09 -0.55 8.50 8.53 1f62A12 CYS 18 HA 0.10 0.17 -0.02 -0.75 4.58 4.07 1f62A12 CYS 18 HB2 -0.01 0.13 -0.05 -0.04 2.97 3.00 1f62A12 CYS 18 HB3 0.03 -0.26 0.11 -0.04 2.97 2.80 1f62A12 ASP 19 H 0.13 0.73 0.37 -0.55 8.40 9.08 1f62A12 ASP 19 HA 0.03 0.11 0.40 -0.75 4.63 4.42 1f62A12 ASP 19 HB2 0.09 -0.10 0.23 -0.04 2.71 2.89 1f62A12 ASP 19 HB3 0.08 0.04 0.07 -0.04 2.70 2.86 1f62A12 GLU 20 H 0.04 0.05 -0.01 -0.55 8.60 8.12 1f62A12 GLU 20 HA 0.02 0.12 0.27 -0.75 4.29 3.95 1f62A12 GLU 20 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1f62A12 GLU 20 HB3 0.01 -0.14 0.14 -0.04 1.99 1.96 1f62A12 GLU 20 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 1f62A12 GLU 20 HG3 0.01 0.04 -0.20 -0.04 2.34 2.14 1f62A12 CYS 21 H 0.01 -0.06 -0.10 -0.55 8.50 7.80 1f62A12 CYS 21 HA 0.01 0.25 0.65 -0.75 4.58 4.74 1f62A12 CYS 21 HB2 0.02 0.06 0.07 -0.04 2.97 3.08 1f62A12 CYS 21 HB3 0.01 0.04 -0.11 -0.04 2.97 2.87 1f62A12 ASN 22 H 0.02 0.32 -0.24 -0.55 8.53 8.08 1f62A12 ASN 22 HA 0.01 0.15 0.21 -0.75 4.76 4.37 1f62A12 ASN 22 HB2 -0.01 0.09 -0.15 -0.04 2.88 2.78 1f62A12 ASN 22 HB3 0.00 0.07 -0.18 -0.04 2.79 2.64 1f62A12 ASN 22 HD21 -0.04 0.12 -0.12 -0.04 7.03 6.95 1f62A12 ASN 22 HD22 -0.04 -0.04 -0.09 -0.04 7.74 7.53 1f62A12 LYS 23 H 0.07 -0.04 -0.19 -0.55 8.42 7.71 1f62A12 LYS 23 HA 0.10 0.17 0.79 -0.75 4.32 4.62 1f62A12 LYS 23 HB2 0.20 -0.13 0.05 -0.04 1.87 1.95 1f62A12 LYS 23 HB3 0.40 0.03 -0.05 -0.04 1.79 2.14 1f62A12 LYS 23 HG2 0.11 0.10 -0.04 -0.04 1.46 1.59 1f62A12 LYS 23 HG3 0.08 0.05 -0.22 -0.04 1.46 1.33 1f62A12 LYS 23 HD2 0.11 -0.14 -0.04 -0.04 1.69 1.58 1f62A12 LYS 23 HD3 0.26 0.02 -0.03 -0.04 1.68 1.88 1f62A12 LYS 23 HE2 0.07 0.06 -0.03 -0.04 2.99 3.06 1f62A12 LYS 23 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1f62A12 ALA 24 H 0.05 0.23 0.11 -0.55 8.40 8.24 1f62A12 ALA 24 HA 0.05 0.07 0.48 -0.75 4.34 4.18 1f62A12 ALA 24 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 1f62A12 PHE 25 H 0.19 0.40 0.01 -0.55 8.34 8.39 1f62A12 PHE 25 HA 0.00 -0.05 0.72 -0.75 4.62 4.54 1f62A12 PHE 25 HB2 0.03 0.23 0.09 -0.04 3.15 3.45 1f62A12 PHE 25 HB3 0.05 0.14 0.01 -0.04 3.06 3.22 1f62A12 PHE 25 HD2 0.03 0.02 -0.42 -0.04 7.28 6.87 1f62A12 PHE 25 HE2 0.03 0.09 -0.04 -0.04 7.38 7.42 1f62A12 PHE 25 HZ 0.02 0.04 -0.00 -0.04 7.32 7.34 1f62A12 HIS 26 H 0.20 0.07 0.13 -0.55 8.41 8.27 1f62A12 HIS 26 HA 0.13 0.18 0.77 -0.75 4.63 4.96 1f62A12 HIS 26 HB2 0.20 -0.15 0.08 -0.04 3.26 3.35 1f62A12 HIS 26 HB3 0.31 -0.01 0.13 -0.04 3.20 3.58 1f62A12 HIS 26 HD2 0.16 0.13 0.05 -0.04 6.97 7.27 1f62A12 HIS 26 HE1 0.02 0.08 -0.01 -0.04 7.75 7.80 1f62A12 LEU 27 H 0.12 0.20 0.13 -0.55 8.37 8.28 1f62A12 LEU 27 HA -0.00 0.11 0.57 -0.75 4.35 4.27 1f62A12 LEU 27 HB2 -0.50 -0.05 0.09 -0.04 1.64 1.14 1f62A12 LEU 27 HB3 -0.24 0.16 -0.09 -0.04 1.64 1.42 1f62A12 LEU 27 HG -0.00 -0.06 0.05 -0.04 1.64 1.58 1f62A12 LEU 27 HD13 -0.10 -0.01 -0.46 -0.04 0.93 0.32 1f62A12 LEU 27 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1f62A12 PHE 28 H -0.25 0.05 -0.06 -0.55 8.34 7.52 1f62A12 PHE 28 HA 0.08 0.15 0.09 -0.75 4.62 4.19 1f62A12 PHE 28 HB2 0.01 -0.11 0.02 -0.04 3.15 3.03 1f62A12 PHE 28 HB3 0.04 0.08 -0.03 -0.04 3.06 3.11 1f62A12 PHE 28 HD2 0.03 -0.04 0.05 -0.04 7.28 7.28 1f62A12 PHE 28 HE2 0.06 0.02 0.05 -0.04 7.38 7.47 1f62A12 PHE 28 HZ 0.05 0.03 0.04 -0.04 7.32 7.40 1f62A12 CYS 29 H 0.32 -0.10 -0.37 -0.55 8.50 7.81 1f62A12 CYS 29 HA 0.18 0.11 0.31 -0.75 4.58 4.42 1f62A12 CYS 29 HB2 0.25 -0.14 0.12 -0.04 2.97 3.16 1f62A12 CYS 29 HB3 0.07 0.05 0.07 -0.04 2.97 3.12 1f62A12 LEU 30 H 0.25 0.32 -0.33 -0.55 8.37 8.06 1f62A12 LEU 30 HA 0.15 -0.03 0.70 -0.75 4.35 4.42 1f62A12 LEU 30 HB2 0.12 0.01 0.20 -0.04 1.64 1.92 1f62A12 LEU 30 HB3 0.03 0.09 0.30 -0.04 1.64 2.02 1f62A12 LEU 30 HG -0.16 -0.14 0.11 -0.04 1.64 1.41 1f62A12 LEU 30 HD13 -0.05 -0.01 0.08 -0.04 0.93 0.91 1f62A12 LEU 30 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 1f62A12 ARG 31 H 0.03 0.63 0.18 -0.55 8.46 8.75 1f62A12 ARG 31 HA 0.06 0.19 0.36 -0.75 4.34 4.19 1f62A12 ARG 31 HB2 -0.05 -0.15 0.04 -0.04 1.90 1.71 1f62A12 ARG 31 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 1f62A12 ARG 31 HG2 0.02 0.12 0.17 -0.04 1.67 1.93 1f62A12 ARG 31 HG3 -0.01 -0.00 -0.25 -0.04 1.67 1.37 1f62A12 ARG 31 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1f62A12 ARG 31 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 1f62A12 PRO 32 HA 0.16 0.12 0.56 -0.51 4.44 4.77 1f62A12 PRO 32 HB2 0.24 0.01 0.19 -0.04 2.28 2.68 1f62A12 PRO 32 HB3 0.26 -0.02 0.12 -0.04 2.02 2.35 1f62A12 PRO 32 HG2 0.10 0.02 0.05 -0.04 2.03 2.15 1f62A12 PRO 32 HG3 0.11 0.02 0.07 -0.04 2.03 2.19 1f62A12 PRO 32 HD2 0.06 0.08 0.14 -0.04 3.68 3.92 1f62A12 PRO 32 HD3 0.11 0.29 0.12 -0.04 3.65 4.13 1f62A12 ALA 33 H -0.16 0.40 -0.58 -0.55 8.40 7.51 1f62A12 ALA 33 HA -0.23 0.14 0.62 -0.75 4.34 4.12 1f62A12 ALA 33 HB3 -0.11 -0.00 -0.03 -0.04 1.41 1.23 1f62A12 LEU 34 H -0.28 0.12 0.11 -0.55 8.37 7.78 1f62A12 LEU 34 HA -0.36 0.01 0.64 -0.75 4.35 3.88 1f62A12 LEU 34 HB2 -0.19 0.07 0.21 -0.04 1.64 1.69 1f62A12 LEU 34 HB3 -0.18 0.12 0.06 -0.04 1.64 1.61 1f62A12 LEU 34 HG -0.15 -0.05 0.09 -0.04 1.64 1.48 1f62A12 LEU 34 HD13 -0.09 0.01 0.08 -0.04 0.93 0.89 1f62A12 LEU 34 HD23 -0.14 0.02 0.03 -0.04 0.89 0.76 1f62A12 TYR 35 H -0.28 0.00 0.25 -0.55 8.29 7.71 1f62A12 TYR 35 HA -0.24 0.11 0.70 -0.75 4.56 4.38 1f62A12 TYR 35 HB2 -0.03 -0.02 0.07 -0.04 3.06 3.03 1f62A12 TYR 35 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.94 1f62A12 TYR 35 HD2 -0.05 -0.04 -0.05 -0.04 7.15 6.96 1f62A12 TYR 35 HE2 0.04 -0.04 -0.16 -0.04 6.85 6.64 1f62A12 GLU 36 H -0.02 -0.04 0.20 -0.55 8.60 8.20 1f62A12 GLU 36 HA 0.02 0.13 0.79 -0.75 4.29 4.47 1f62A12 GLU 36 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.06 1f62A12 GLU 36 HB3 0.00 0.08 0.10 -0.04 1.99 2.13 1f62A12 GLU 36 HG2 0.05 -0.07 0.05 -0.04 2.34 2.34 1f62A12 GLU 36 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1f62A12 VAL 37 H 0.02 0.12 0.15 -0.55 8.24 7.98 1f62A12 VAL 37 HA 0.01 0.13 0.60 -0.75 4.13 4.13 1f62A12 VAL 37 HB 0.09 -0.05 0.08 -0.04 2.12 2.21 1f62A12 VAL 37 HG13 0.27 0.00 -0.23 -0.04 0.97 0.97 1f62A12 VAL 37 HG23 0.09 0.01 0.05 -0.04 0.95 1.05 1f62A12 PRO 38 HA -0.19 0.11 0.64 -0.51 4.44 4.49 1f62A12 PRO 38 HB2 -0.41 0.01 0.24 -0.04 2.28 2.08 1f62A12 PRO 38 HB3 -0.21 0.02 0.14 -0.04 2.02 1.93 1f62A12 PRO 38 HG2 -0.36 0.09 0.31 -0.04 2.03 2.03 1f62A12 PRO 38 HG3 -0.16 -0.00 0.19 -0.04 2.03 2.01 1f62A12 PRO 38 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1f62A12 PRO 38 HD3 -0.09 0.21 0.21 -0.04 3.65 3.93 1f62A12 ASP 39 H -0.12 0.39 -0.06 -0.55 8.40 8.06 1f62A12 ASP 39 HA -0.01 0.11 0.53 -0.75 4.63 4.51 1f62A12 ASP 39 HB2 -0.00 0.00 0.18 -0.04 2.71 2.85 1f62A12 ASP 39 HB3 0.11 0.02 0.12 -0.04 2.70 2.91 1f62A12 GLY 40 H -1.39 0.58 -0.23 -0.55 8.43 6.83 1f62A12 GLY 40 HA2 -0.30 0.09 0.47 -0.51 4.01 3.75 1f62A12 GLY 40 HA3 -0.37 -0.01 0.24 -0.51 4.01 3.37 1f62A12 GLU 41 H -0.75 0.24 0.16 -0.55 8.60 7.70 1f62A12 GLU 41 HA -0.16 0.14 0.68 -0.75 4.29 4.19 1f62A12 GLU 41 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.01 1f62A12 GLU 41 HB3 -0.13 0.08 -0.07 -0.04 1.99 1.83 1f62A12 GLU 41 HG2 -0.20 -0.01 -0.13 -0.04 2.34 1.96 1f62A12 GLU 41 HG3 -0.12 0.03 -0.06 -0.04 2.34 2.15 1f62A12 TRP 42 H 0.28 0.17 0.11 -0.55 7.97 7.99 1f62A12 TRP 42 HA -0.03 0.18 0.89 -0.75 4.62 4.90 1f62A12 TRP 42 HB2 -0.02 -0.05 0.16 -0.04 3.23 3.28 1f62A12 TRP 42 HB3 -0.02 0.08 -0.13 -0.04 3.23 3.12 1f62A12 TRP 42 HD1 -0.01 -0.07 -0.01 -0.04 7.22 7.09 1f62A12 TRP 42 HE1 -0.01 -0.06 -0.17 -0.04 10.20 9.92 1f62A12 TRP 42 HE3 -0.01 -0.09 -0.04 -0.04 7.59 7.41 1f62A12 TRP 42 HZ2 -0.00 -0.02 -0.06 -0.04 7.44 7.31 1f62A12 TRP 42 HZ3 -0.01 0.07 -0.08 -0.04 7.13 7.07 1f62A12 TRP 42 HH2 -0.01 0.02 -0.14 -0.04 7.19 7.03 1f62A12 GLN 43 H 0.03 0.29 0.17 -0.55 8.47 8.41 1f62A12 GLN 43 HA 0.01 0.00 0.84 -0.75 4.36 4.46 1f62A12 GLN 43 HB2 -0.04 0.05 -0.01 -0.04 2.15 2.11 1f62A12 GLN 43 HB3 -0.05 0.04 0.08 -0.04 2.02 2.04 1f62A12 GLN 43 HG2 -0.02 0.10 -0.05 -0.04 2.40 2.38 1f62A12 GLN 43 HG3 -0.00 -0.05 0.07 -0.04 2.39 2.36 1f62A12 GLN 43 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 1f62A12 GLN 43 HE22 0.09 -0.08 -0.02 -0.04 7.69 7.64 1f62A12 CYS 44 H -0.12 0.11 0.23 -0.55 8.50 8.17 1f62A12 CYS 44 HA -0.40 0.29 0.81 -0.75 4.58 4.53 1f62A12 CYS 44 HB2 -1.36 0.10 0.13 -0.04 2.97 1.80 1f62A12 CYS 44 HB3 -0.41 0.12 -0.07 -0.04 2.97 2.57 1f62A12 PRO 45 HA -0.10 0.25 0.32 -0.51 4.44 4.40 1f62A12 PRO 45 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1f62A12 PRO 45 HB3 -0.02 0.13 0.17 -0.04 2.02 2.26 1f62A12 PRO 45 HG2 0.09 0.16 0.20 -0.04 2.03 2.44 1f62A12 PRO 45 HG3 -0.09 0.10 0.20 -0.04 2.03 2.21 1f62A12 PRO 45 HD2 -0.94 0.07 0.21 -0.04 3.68 2.98 1f62A12 PRO 45 HD3 -0.88 0.11 0.29 -0.04 3.65 3.13 1f62A12 ALA 46 H -0.17 -0.02 -0.37 -0.55 8.40 7.29 1f62A12 ALA 46 HA -0.01 0.16 0.52 -0.75 4.34 4.25 1f62A12 ALA 46 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1f62A12 CYS 47 H -0.09 0.02 -0.17 -0.55 8.50 7.71 1f62A12 CYS 47 HA -0.03 0.13 0.56 -0.75 4.58 4.49 1f62A12 CYS 47 HB2 -0.06 -0.05 0.18 -0.04 2.97 3.00 1f62A12 CYS 47 HB3 -0.03 0.04 0.10 -0.04 2.97 3.04 1f62A12 GLN 48 H -0.08 0.30 -0.10 -0.55 8.47 8.05 1f62A12 GLN 48 HA -0.04 0.15 0.62 -0.75 4.36 4.34 1f62A12 GLN 48 HB2 -0.08 -0.03 -0.02 -0.04 2.15 1.98 1f62A12 GLN 48 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.93 1f62A12 GLN 48 HG2 -0.05 0.06 -0.13 -0.04 2.40 2.24 1f62A12 GLN 48 HG3 -0.06 -0.12 -0.26 -0.04 2.39 1.91 1f62A12 GLN 48 HE21 -0.11 0.00 -0.45 -0.04 6.97 6.38 1f62A12 GLN 48 HE22 -0.08 0.07 -0.27 -0.04 7.69 7.37 1f62A12 PRO 49 HA -0.01 0.17 0.63 -0.51 4.44 4.71 1f62A12 PRO 49 HB2 -0.01 -0.03 0.14 -0.04 2.28 2.35 1f62A12 PRO 49 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1f62A12 PRO 49 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 1f62A12 PRO 49 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1f62A12 PRO 49 HD2 -0.02 0.13 0.02 -0.04 3.68 3.76 1f62A12 PRO 49 HD3 -0.02 0.22 -0.48 -0.04 3.65 3.33 1f62A12 ALA 50 H -0.02 0.46 -0.01 -0.55 8.40 8.28 1f62A12 ALA 50 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1f62A12 ALA 50 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1f62A12 THR 51 H -0.01 0.25 0.06 -0.55 8.28 8.03 1f62A12 THR 51 HA 0.00 0.17 0.29 -0.75 4.39 4.09 1f62A12 THR 51 HB -0.00 -0.01 0.02 -0.04 4.32 4.29 1f62A12 THR 51 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22