============================================================================= 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. TYR 13 0.840 -6.660 0.259 -0.096 -99.200 -91.000 PHE 22 1.000 -1.394 -0.562 7.452 -99.200 -91.000 HIS 24 0.900 -10.327 3.939 3.439 -99.200 -91.000 TYR 27 0.840 -8.045 2.971 8.745 -99.200 -91.000 HIS 31 0.900 2.400 1.475 8.682 -99.200 -91.000 HIS 35 0.900 7.447 2.128 7.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eneA1 GLY 1 HA2 0.01 0.01 0.15 -0.51 4.01 3.67 2eneA1 GLY 1 HA3 0.00 -0.11 0.20 -0.51 4.01 3.59 2eneA1 SER 2 H -0.00 0.08 0.02 -0.55 8.46 8.01 2eneA1 SER 2 HA -0.00 0.22 0.60 -0.75 4.49 4.55 2eneA1 SER 2 HB2 -0.01 -0.06 0.18 -0.04 3.95 4.02 2eneA1 SER 2 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 2eneA1 SER 3 H 0.00 0.49 -0.03 -0.55 8.46 8.37 2eneA1 SER 3 HA 0.00 0.10 0.85 -0.75 4.49 4.68 2eneA1 SER 3 HB2 0.00 0.04 -0.11 -0.04 3.95 3.84 2eneA1 SER 3 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 2eneA1 GLY 4 H 0.00 0.20 -0.18 -0.55 8.43 7.90 2eneA1 GLY 4 HA2 0.00 -0.08 0.31 -0.51 4.01 3.74 2eneA1 GLY 4 HA3 0.00 0.22 0.63 -0.51 4.01 4.36 2eneA1 SER 5 H 0.00 0.12 0.10 -0.55 8.46 8.13 2eneA1 SER 5 HA -0.00 0.08 0.38 -0.75 4.49 4.20 2eneA1 SER 5 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2eneA1 SER 5 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.02 2eneA1 SER 6 H 0.00 0.07 -0.18 -0.55 8.46 7.80 2eneA1 SER 6 HA 0.00 0.19 0.83 -0.75 4.49 4.76 2eneA1 SER 6 HB2 0.00 -0.04 -0.17 -0.04 3.95 3.70 2eneA1 SER 6 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 2eneA1 GLY 7 H 0.01 0.21 0.07 -0.55 8.43 8.17 2eneA1 GLY 7 HA2 0.01 0.15 0.91 -0.51 4.01 4.56 2eneA1 GLY 7 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 2eneA1 THR 8 H 0.00 0.21 0.12 -0.55 8.28 8.07 2eneA1 THR 8 HA 0.00 0.17 0.96 -0.75 4.39 4.76 2eneA1 THR 8 HB -0.00 -0.00 -0.11 -0.04 4.32 4.17 2eneA1 THR 8 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 2eneA1 GLY 9 H 0.01 0.20 0.09 -0.55 8.43 8.18 2eneA1 GLY 9 HA2 0.01 0.23 0.91 -0.51 4.01 4.64 2eneA1 GLY 9 HA3 0.01 0.01 0.31 -0.51 4.01 3.84 2eneA1 GLU 10 H 0.01 0.14 0.14 -0.55 8.60 8.35 2eneA1 GLU 10 HA 0.01 0.19 0.65 -0.75 4.29 4.38 2eneA1 GLU 10 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2eneA1 GLU 10 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2eneA1 GLU 10 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2eneA1 GLU 10 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.21 2eneA1 LYS 11 H 0.03 0.01 -0.20 -0.55 8.42 7.71 2eneA1 LYS 11 HA 0.06 0.25 0.96 -0.75 4.32 4.83 2eneA1 LYS 11 HB2 0.11 0.04 0.04 -0.04 1.87 2.01 2eneA1 LYS 11 HB3 0.16 0.10 0.18 -0.04 1.79 2.18 2eneA1 LYS 11 HG2 0.04 -0.20 -0.18 -0.04 1.46 1.08 2eneA1 LYS 11 HG3 0.06 0.02 -0.15 -0.04 1.46 1.35 2eneA1 LYS 11 HD2 0.06 0.19 -0.16 -0.04 1.69 1.74 2eneA1 LYS 11 HD3 0.04 -0.04 -0.14 -0.04 1.68 1.50 2eneA1 LYS 11 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2eneA1 LYS 11 HE3 0.10 -0.03 -0.15 -0.04 2.99 2.87 2eneA1 PRO 12 HA -0.13 0.11 0.38 -0.51 4.44 4.29 2eneA1 PRO 12 HB2 -0.60 -0.01 0.03 -0.04 2.28 1.66 2eneA1 PRO 12 HB3 -0.17 0.04 0.10 -0.04 2.02 1.95 2eneA1 PRO 12 HG2 -0.13 0.05 0.06 -0.04 2.03 1.96 2eneA1 PRO 12 HG3 -0.01 0.03 0.10 -0.04 2.03 2.10 2eneA1 PRO 12 HD2 0.14 0.14 0.29 -0.04 3.68 4.21 2eneA1 PRO 12 HD3 0.03 0.19 0.20 -0.04 3.65 4.02 2eneA1 TYR 13 H 0.13 0.15 -0.47 -0.55 8.29 7.55 2eneA1 TYR 13 HA 0.05 0.18 0.88 -0.75 4.56 4.91 2eneA1 TYR 13 HB2 0.13 0.11 -0.25 -0.04 3.06 3.01 2eneA1 TYR 13 HB3 0.06 -0.07 -0.22 -0.04 2.98 2.71 2eneA1 TYR 13 HD2 0.01 0.12 -0.07 -0.04 7.15 7.17 2eneA1 TYR 13 HE2 -0.04 0.03 0.03 -0.04 6.85 6.83 2eneA1 LYS 14 H 0.12 0.29 0.04 -0.55 8.42 8.33 2eneA1 LYS 14 HA 0.25 -0.00 0.94 -0.75 4.32 4.76 2eneA1 LYS 14 HB2 0.09 -0.05 -0.13 -0.04 1.87 1.74 2eneA1 LYS 14 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 2eneA1 LYS 14 HG2 0.10 0.25 -0.28 -0.04 1.46 1.49 2eneA1 LYS 14 HG3 0.06 0.01 -0.10 -0.04 1.46 1.40 2eneA1 LYS 14 HD2 0.03 -0.15 -0.18 -0.04 1.69 1.36 2eneA1 LYS 14 HD3 0.04 -0.03 -0.16 -0.04 1.68 1.49 2eneA1 LYS 14 HE2 0.04 0.10 0.01 -0.04 2.99 3.10 2eneA1 LYS 14 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 2eneA1 CYS 15 H 0.31 0.56 0.14 -0.55 8.50 8.97 2eneA1 CYS 15 HA 0.18 0.03 0.48 -0.75 4.58 4.51 2eneA1 CYS 15 HB2 0.50 0.04 0.03 -0.04 2.97 3.49 2eneA1 CYS 15 HB3 0.34 -0.08 -0.01 -0.04 2.97 3.17 2eneA1 ASN 16 H 0.09 0.04 0.20 -0.55 8.53 8.31 2eneA1 ASN 16 HA 0.04 0.30 0.76 -0.75 4.76 5.10 2eneA1 ASN 16 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 2eneA1 ASN 16 HB3 0.00 0.06 -0.04 -0.04 2.79 2.78 2eneA1 ASN 16 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2eneA1 ASN 16 HD22 0.01 -0.01 0.01 -0.04 7.74 7.72 2eneA1 GLU 17 H -0.01 -0.09 0.09 -0.55 8.60 8.05 2eneA1 GLU 17 HA -0.15 0.14 0.38 -0.75 4.29 3.91 2eneA1 GLU 17 HB2 -0.80 -0.13 0.11 -0.04 2.09 1.23 2eneA1 GLU 17 HB3 -0.85 0.11 0.00 -0.04 1.99 1.21 2eneA1 GLU 17 HG2 -0.06 -0.13 0.11 -0.04 2.34 2.22 2eneA1 GLU 17 HG3 -0.15 0.06 0.06 -0.04 2.34 2.26 2eneA1 CYS 18 H 0.04 -0.13 -0.16 -0.55 8.50 7.71 2eneA1 CYS 18 HA 0.03 0.29 0.74 -0.75 4.58 4.89 2eneA1 CYS 18 HB2 0.18 0.06 -0.01 -0.04 2.97 3.16 2eneA1 CYS 18 HB3 0.35 0.05 -0.03 -0.04 2.97 3.30 2eneA1 GLY 19 H 0.14 -0.16 -0.29 -0.55 8.43 7.58 2eneA1 GLY 19 HA2 0.06 0.25 0.24 -0.51 4.01 4.06 2eneA1 GLY 19 HA3 0.04 0.24 0.79 -0.51 4.01 4.58 2eneA1 LYS 20 H 0.10 -0.02 -0.23 -0.55 8.42 7.72 2eneA1 LYS 20 HA -0.07 0.07 0.31 -0.75 4.32 3.88 2eneA1 LYS 20 HB2 0.02 -0.11 0.02 -0.04 1.87 1.76 2eneA1 LYS 20 HB3 -0.46 0.06 -0.02 -0.04 1.79 1.33 2eneA1 LYS 20 HG2 -0.14 0.03 0.03 -0.04 1.46 1.34 2eneA1 LYS 20 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.44 2eneA1 LYS 20 HD2 0.09 -0.06 -0.03 -0.04 1.69 1.64 2eneA1 LYS 20 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.54 2eneA1 LYS 20 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2eneA1 LYS 20 HE3 0.11 0.01 -0.04 -0.04 2.99 3.04 2eneA1 VAL 21 H -0.25 0.15 0.21 -0.55 8.24 7.81 2eneA1 VAL 21 HA 0.11 0.11 1.12 -0.75 4.13 4.71 2eneA1 VAL 21 HB -0.06 -0.05 0.08 -0.04 2.12 2.04 2eneA1 VAL 21 HG13 0.07 0.04 0.06 -0.04 0.97 1.10 2eneA1 VAL 21 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 2eneA1 PHE 22 H 0.33 0.76 0.32 -0.55 8.34 9.19 2eneA1 PHE 22 HA 0.03 0.18 0.89 -0.75 4.62 4.96 2eneA1 PHE 22 HB2 0.10 0.03 -0.15 -0.04 3.15 3.09 2eneA1 PHE 22 HB3 0.13 -0.15 0.05 -0.04 3.06 3.05 2eneA1 PHE 22 HD2 0.02 -0.03 -0.20 -0.04 7.28 7.03 2eneA1 PHE 22 HE2 -0.17 -0.00 -0.16 -0.04 7.38 7.01 2eneA1 PHE 22 HZ -1.74 0.01 -0.10 -0.04 7.32 5.44 2eneA1 ARG 23 H 0.29 0.07 0.15 -0.55 8.46 8.42 2eneA1 ARG 23 HA 0.21 0.20 0.77 -0.75 4.34 4.77 2eneA1 ARG 23 HB2 0.19 -0.06 0.19 -0.04 1.90 2.18 2eneA1 ARG 23 HB3 0.18 0.02 0.01 -0.04 1.80 1.97 2eneA1 ARG 23 HG2 0.10 0.05 0.03 -0.04 1.67 1.80 2eneA1 ARG 23 HG3 0.08 0.00 -0.07 -0.04 1.67 1.64 2eneA1 ARG 23 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 2eneA1 ARG 23 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 2eneA1 HIS 24 H 0.42 0.03 0.14 -0.55 8.41 8.46 2eneA1 HIS 24 HA -0.48 0.29 0.90 -0.75 4.63 4.58 2eneA1 HIS 24 HB2 -0.04 0.09 0.05 -0.04 3.26 3.31 2eneA1 HIS 24 HB3 -0.64 -0.13 0.03 -0.04 3.20 2.42 2eneA1 HIS 24 HD2 -0.11 0.12 0.06 -0.04 6.97 6.99 2eneA1 HIS 24 HE1 -0.17 0.07 0.04 -0.04 7.75 7.65 2eneA1 ASN 25 H -1.48 0.25 0.14 -0.55 8.53 6.89 2eneA1 ASN 25 HA -0.44 0.13 0.37 -0.75 4.76 4.07 2eneA1 ASN 25 HB2 -0.18 0.12 0.08 -0.04 2.88 2.87 2eneA1 ASN 25 HB3 -0.61 -0.00 0.17 -0.04 2.79 2.30 2eneA1 ASN 25 HD21 0.02 0.05 -0.00 -0.04 7.03 7.05 2eneA1 ASN 25 HD22 -0.05 0.05 -0.06 -0.04 7.74 7.64 2eneA1 SER 26 H -0.54 0.14 -0.05 -0.55 8.46 7.46 2eneA1 SER 26 HA -0.17 0.09 0.32 -0.75 4.49 3.99 2eneA1 SER 26 HB2 -0.38 -0.06 0.03 -0.04 3.95 3.50 2eneA1 SER 26 HB3 -0.19 0.09 -0.01 -0.04 3.93 3.78 2eneA1 TYR 27 H -0.47 0.06 -0.47 -0.55 8.29 6.86 2eneA1 TYR 27 HA -0.04 0.09 0.38 -0.75 4.56 4.24 2eneA1 TYR 27 HB2 0.05 0.08 0.04 -0.04 3.06 3.19 2eneA1 TYR 27 HB3 0.14 0.05 0.05 -0.04 2.98 3.18 2eneA1 TYR 27 HD2 0.07 -0.10 0.05 -0.04 7.15 7.12 2eneA1 TYR 27 HE2 0.02 0.04 0.01 -0.04 6.85 6.87 2eneA1 LEU 28 H -0.21 0.30 -0.25 -0.55 8.37 7.65 2eneA1 LEU 28 HA -0.99 0.03 0.42 -0.75 4.35 3.06 2eneA1 LEU 28 HB2 -0.17 -0.02 -0.06 -0.04 1.64 1.36 2eneA1 LEU 28 HB3 -0.14 0.07 0.22 -0.04 1.64 1.74 2eneA1 LEU 28 HG -0.04 0.03 -0.32 -0.04 1.64 1.26 2eneA1 LEU 28 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2eneA1 LEU 28 HD23 0.14 0.01 -0.14 -0.04 0.89 0.87 2eneA1 SER 29 H -0.14 0.62 0.02 -0.55 8.46 8.42 2eneA1 SER 29 HA -0.05 0.03 0.34 -0.75 4.49 4.05 2eneA1 SER 29 HB2 -0.07 -0.04 0.02 -0.04 3.95 3.82 2eneA1 SER 29 HB3 -0.07 0.03 0.04 -0.04 3.93 3.89 2eneA1 ARG 30 H -0.07 0.50 -0.16 -0.55 8.46 8.18 2eneA1 ARG 30 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2eneA1 ARG 30 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 2eneA1 ARG 30 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 2eneA1 ARG 30 HG2 0.03 0.02 0.17 -0.04 1.67 1.84 2eneA1 ARG 30 HG3 0.06 0.05 -0.20 -0.04 1.67 1.54 2eneA1 ARG 30 HD2 0.12 -0.05 -0.13 -0.04 3.22 3.12 2eneA1 ARG 30 HD3 0.22 -0.05 -0.01 -0.04 3.22 3.34 2eneA1 HIS 31 H -0.04 0.30 -0.46 -0.55 8.41 7.66 2eneA1 HIS 31 HA -0.04 0.04 0.47 -0.75 4.63 4.34 2eneA1 HIS 31 HB2 -0.05 -0.02 0.13 -0.04 3.26 3.28 2eneA1 HIS 31 HB3 -0.51 0.12 0.32 -0.04 3.20 3.08 2eneA1 HIS 31 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.86 2eneA1 HIS 31 HE1 0.12 0.03 -0.07 -0.04 7.75 7.78 2eneA1 GLN 32 H -0.07 0.77 0.09 -0.55 8.47 8.71 2eneA1 GLN 32 HA -0.15 -0.08 0.33 -0.75 4.36 3.70 2eneA1 GLN 32 HB2 -0.03 0.19 0.10 -0.04 2.15 2.37 2eneA1 GLN 32 HB3 0.03 -0.06 0.06 -0.04 2.02 2.01 2eneA1 GLN 32 HG2 0.16 -0.16 0.09 -0.04 2.40 2.45 2eneA1 GLN 32 HG3 0.05 0.21 0.02 -0.04 2.39 2.62 2eneA1 GLN 32 HE21 0.08 -0.14 0.07 -0.04 6.97 6.94 2eneA1 GLN 32 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 2eneA1 ARG 33 H -0.13 0.20 -1.20 -0.55 8.46 6.79 2eneA1 ARG 33 HA -0.06 -0.07 0.31 -0.75 4.34 3.77 2eneA1 ARG 33 HB2 -0.08 0.12 0.16 -0.04 1.90 2.06 2eneA1 ARG 33 HB3 -0.05 -0.08 0.01 -0.04 1.80 1.64 2eneA1 ARG 33 HG2 -0.06 0.13 0.08 -0.04 1.67 1.77 2eneA1 ARG 33 HG3 -0.03 -0.08 0.14 -0.04 1.67 1.65 2eneA1 ARG 33 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2eneA1 ARG 33 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.04 2eneA1 ILE 34 H -0.25 0.58 0.00 -0.55 8.25 8.03 2eneA1 ILE 34 HA -0.12 -0.00 0.33 -0.75 4.18 3.64 2eneA1 ILE 34 HB -0.18 -0.04 0.08 -0.04 1.89 1.72 2eneA1 ILE 34 HG12 -0.86 0.20 -0.05 -0.04 1.49 0.73 2eneA1 ILE 34 HG13 -1.11 0.06 -0.30 -0.04 1.21 -0.18 2eneA1 ILE 34 HG23 -0.11 -0.03 0.10 -0.04 0.93 0.85 2eneA1 ILE 34 HD13 -0.28 -0.04 -0.08 -0.04 0.88 0.45 2eneA1 HIS 35 H -0.28 0.34 -0.73 -0.55 8.41 7.20 2eneA1 HIS 35 HA -0.04 0.06 0.69 -0.75 4.63 4.58 2eneA1 HIS 35 HB2 -0.06 0.08 0.25 -0.04 3.26 3.49 2eneA1 HIS 35 HB3 -0.03 -0.07 0.03 -0.04 3.20 3.09 2eneA1 HIS 35 HD2 -0.02 0.11 -0.10 -0.04 6.97 6.92 2eneA1 HIS 35 HE1 0.19 -0.15 -0.05 -0.04 7.75 7.70 2eneA1 THR 36 H 0.06 0.20 0.15 -0.55 8.28 8.14 2eneA1 THR 36 HA 0.03 -0.06 0.30 -0.75 4.39 3.90 2eneA1 THR 36 HB 0.00 -0.13 0.12 -0.04 4.32 4.27 2eneA1 THR 36 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2eneA1 GLY 37 H 0.01 -0.03 0.09 -0.55 8.43 7.95 2eneA1 GLY 37 HA2 -0.00 -0.10 0.39 -0.51 4.01 3.79 2eneA1 GLY 37 HA3 -0.00 0.28 0.89 -0.51 4.01 4.67 2eneA1 GLU 38 H 0.00 0.20 0.19 -0.55 8.60 8.45 2eneA1 GLU 38 HA 0.00 0.08 0.47 -0.75 4.29 4.09 2eneA1 GLU 38 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 2eneA1 GLU 38 HB3 0.01 0.24 -0.09 -0.04 1.99 2.10 2eneA1 GLU 38 HG2 0.00 -0.12 -0.19 -0.04 2.34 2.00 2eneA1 GLU 38 HG3 0.00 0.08 -0.17 -0.04 2.34 2.21 2eneA1 LYS 39 H 0.00 0.11 0.12 -0.55 8.42 8.10 2eneA1 LYS 39 HA 0.00 0.05 0.39 -0.75 4.32 4.01 2eneA1 LYS 39 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 2eneA1 LYS 39 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 2eneA1 LYS 39 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2eneA1 LYS 39 HG3 0.00 -0.09 0.02 -0.04 1.46 1.35 2eneA1 LYS 39 HD2 0.00 -0.08 -0.82 -0.04 1.69 0.75 2eneA1 LYS 39 HD3 0.00 0.09 -0.21 -0.04 1.68 1.52 2eneA1 LYS 39 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2eneA1 LYS 39 HE3 0.00 -0.05 -0.09 -0.04 2.99 2.81 2eneA1 PRO 40 HA -0.00 0.02 0.49 -0.51 4.44 4.44 2eneA1 PRO 40 HB2 -0.00 0.03 -0.05 -0.04 2.28 2.22 2eneA1 PRO 40 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2eneA1 PRO 40 HG2 -0.00 0.04 0.14 -0.04 2.03 2.17 2eneA1 PRO 40 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2eneA1 PRO 40 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 2eneA1 PRO 40 HD3 -0.00 0.14 0.21 -0.04 3.65 3.95 2eneA1 SER 41 H -0.00 0.07 0.22 -0.55 8.46 8.20 2eneA1 SER 41 HA -0.00 0.21 0.91 -0.75 4.49 4.86 2eneA1 SER 41 HB2 0.00 0.07 -0.03 -0.04 3.95 3.95 2eneA1 SER 41 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 2eneA1 GLY 42 H -0.00 0.06 0.19 -0.55 8.43 8.13 2eneA1 GLY 42 HA2 -0.00 0.27 0.93 -0.51 4.01 4.70 2eneA1 GLY 42 HA3 -0.00 0.03 0.25 -0.51 4.01 3.77 2eneA1 PRO 43 HA -0.00 0.01 0.41 -0.51 4.44 4.35 2eneA1 PRO 43 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2eneA1 PRO 43 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 2eneA1 PRO 43 HG2 -0.00 0.04 0.14 -0.04 2.03 2.17 2eneA1 PRO 43 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2eneA1 PRO 43 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2eneA1 PRO 43 HD3 -0.00 0.18 0.15 -0.04 3.65 3.94 2eneA1 SER 44 H -0.00 0.12 0.26 -0.55 8.46 8.29 2eneA1 SER 44 HA -0.00 0.21 0.89 -0.75 4.49 4.84 2eneA1 SER 44 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2eneA1 SER 44 HB3 -0.00 0.04 -0.00 -0.04 3.93 3.92 2eneA1 SER 45 H -0.00 0.13 0.20 -0.55 8.46 8.24 2eneA1 SER 45 HA -0.00 0.19 0.77 -0.75 4.49 4.69 2eneA1 SER 45 HB2 -0.00 0.08 -0.11 -0.04 3.95 3.88 2eneA1 SER 45 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2eneA1 GLY 46 H -0.00 0.28 0.03 -0.55 8.43 8.19 2eneA1 GLY 46 HA2 -0.00 0.15 0.34 -0.51 4.01 4.00 2eneA1 GLY 46 HA3 -0.00 0.09 0.14 -0.51 4.01 3.73