============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 7.051 12.462 -5.730 -99.200 -91.000 PHE 22 1.000 7.349 7.533 0.615 -99.200 -91.000 HIS 31 0.900 7.635 2.358 1.944 -99.200 -91.000 HIS 32 0.900 7.788 1.821 -4.590 -99.200 -91.000 HIS 35 0.900 5.611 -2.373 0.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elyA1 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 2elyA1 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2elyA1 SER 2 H -0.00 0.17 0.10 -0.55 8.46 8.18 2elyA1 SER 2 HA -0.00 0.18 0.84 -0.75 4.49 4.76 2elyA1 SER 2 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2elyA1 SER 2 HB3 -0.00 0.05 -0.17 -0.04 3.93 3.77 2elyA1 SER 3 H -0.00 0.31 0.12 -0.55 8.46 8.34 2elyA1 SER 3 HA -0.00 0.02 0.50 -0.75 4.49 4.26 2elyA1 SER 3 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 2elyA1 SER 3 HB3 -0.00 0.16 -0.11 -0.04 3.93 3.93 2elyA1 GLY 4 H -0.00 0.07 0.08 -0.55 8.43 8.03 2elyA1 GLY 4 HA2 -0.00 0.05 0.28 -0.51 4.01 3.82 2elyA1 GLY 4 HA3 -0.00 0.23 0.84 -0.51 4.01 4.56 2elyA1 SER 5 H -0.00 0.10 0.14 -0.55 8.46 8.15 2elyA1 SER 5 HA -0.00 0.07 0.51 -0.75 4.49 4.31 2elyA1 SER 5 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2elyA1 SER 5 HB3 -0.00 0.03 0.22 -0.04 3.93 4.13 2elyA1 SER 6 H -0.00 0.25 0.20 -0.55 8.46 8.36 2elyA1 SER 6 HA -0.00 0.19 0.85 -0.75 4.49 4.77 2elyA1 SER 6 HB2 -0.00 -0.01 0.20 -0.04 3.95 4.10 2elyA1 SER 6 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.81 2elyA1 GLY 7 H -0.01 0.13 -0.22 -0.55 8.43 7.78 2elyA1 GLY 7 HA2 -0.01 0.27 0.91 -0.51 4.01 4.67 2elyA1 GLY 7 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.85 2elyA1 THR 8 H -0.01 0.25 -0.22 -0.55 8.28 7.75 2elyA1 THR 8 HA -0.01 0.16 0.88 -0.75 4.39 4.66 2elyA1 THR 8 HB -0.00 0.01 -0.06 -0.04 4.32 4.23 2elyA1 THR 8 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 2elyA1 GLY 9 H -0.01 -0.05 0.18 -0.55 8.43 8.01 2elyA1 GLY 9 HA2 -0.01 0.20 0.68 -0.51 4.01 4.37 2elyA1 GLY 9 HA3 -0.01 0.03 0.22 -0.51 4.01 3.75 2elyA1 GLU 10 H -0.00 -0.06 0.19 -0.55 8.60 8.18 2elyA1 GLU 10 HA -0.00 0.05 0.34 -0.75 4.29 3.93 2elyA1 GLU 10 HB2 -0.00 0.27 0.04 -0.04 2.09 2.36 2elyA1 GLU 10 HB3 -0.01 0.02 0.18 -0.04 1.99 2.14 2elyA1 GLU 10 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 2elyA1 GLU 10 HG3 -0.00 -0.13 -0.25 -0.04 2.34 1.92 2elyA1 LYS 11 H 0.01 -0.05 -0.05 -0.55 8.42 7.78 2elyA1 LYS 11 HA 0.03 0.14 0.47 -0.75 4.32 4.20 2elyA1 LYS 11 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 2elyA1 LYS 11 HB3 0.11 0.13 0.07 -0.04 1.79 2.06 2elyA1 LYS 11 HG2 0.02 -0.06 -0.35 -0.04 1.46 1.03 2elyA1 LYS 11 HG3 0.06 0.05 -0.04 -0.04 1.46 1.49 2elyA1 LYS 11 HD2 -0.00 -0.17 -0.15 -0.04 1.69 1.33 2elyA1 LYS 11 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 2elyA1 LYS 11 HE2 0.02 0.02 -0.15 -0.04 2.99 2.84 2elyA1 LYS 11 HE3 0.01 -0.00 -0.97 -0.04 2.99 1.99 2elyA1 PRO 12 HA -0.12 0.10 0.40 -0.51 4.44 4.32 2elyA1 PRO 12 HB2 -0.57 -0.02 -0.05 -0.04 2.28 1.59 2elyA1 PRO 12 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 2elyA1 PRO 12 HG2 -0.06 -0.06 0.07 -0.04 2.03 1.94 2elyA1 PRO 12 HG3 -0.05 0.05 0.12 -0.04 2.03 2.11 2elyA1 PRO 12 HD2 0.09 0.22 0.34 -0.04 3.68 4.28 2elyA1 PRO 12 HD3 0.00 0.21 0.27 -0.04 3.65 4.09 2elyA1 PHE 13 H 0.13 0.21 -0.15 -0.55 8.34 7.98 2elyA1 PHE 13 HA 0.06 0.17 0.67 -0.75 4.62 4.76 2elyA1 PHE 13 HB2 0.16 -0.14 -0.21 -0.04 3.15 2.92 2elyA1 PHE 13 HB3 0.06 -0.04 -0.15 -0.04 3.06 2.88 2elyA1 PHE 13 HD2 0.02 0.01 -0.38 -0.04 7.28 6.90 2elyA1 PHE 13 HE2 -0.00 0.15 -0.08 -0.04 7.38 7.41 2elyA1 PHE 13 HZ -0.00 0.02 -0.07 -0.04 7.32 7.22 2elyA1 LYS 14 H 0.21 0.24 0.10 -0.55 8.42 8.42 2elyA1 LYS 14 HA 0.29 0.22 0.60 -0.75 4.32 4.67 2elyA1 LYS 14 HB2 0.10 -0.05 -0.05 -0.04 1.87 1.82 2elyA1 LYS 14 HB3 0.12 0.02 -0.05 -0.04 1.79 1.84 2elyA1 LYS 14 HG2 0.09 0.24 0.08 -0.04 1.46 1.83 2elyA1 LYS 14 HG3 0.09 -0.04 -0.69 -0.04 1.46 0.78 2elyA1 LYS 14 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 2elyA1 LYS 14 HD3 0.04 -0.08 -0.06 -0.04 1.68 1.54 2elyA1 LYS 14 HE2 0.03 -0.10 0.03 -0.04 2.99 2.90 2elyA1 LYS 14 HE3 0.06 0.18 0.10 -0.04 2.99 3.29 2elyA1 CYS 15 H 0.32 0.17 -0.05 -0.55 8.50 8.40 2elyA1 CYS 15 HA 0.51 0.16 0.50 -0.75 4.58 4.99 2elyA1 CYS 15 HB2 0.63 0.13 0.10 -0.04 2.97 3.79 2elyA1 CYS 15 HB3 0.31 -0.43 0.26 -0.04 2.97 3.06 2elyA1 VAL 16 H 0.18 0.20 0.18 -0.55 8.24 8.26 2elyA1 VAL 16 HA 0.03 0.22 0.56 -0.75 4.13 4.19 2elyA1 VAL 16 HB 0.09 0.03 0.10 -0.04 2.12 2.30 2elyA1 VAL 16 HG13 -0.12 -0.01 -0.04 -0.04 0.97 0.76 2elyA1 VAL 16 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 2elyA1 GLU 17 H -0.16 -0.23 -0.43 -0.55 8.60 7.23 2elyA1 GLU 17 HA -0.24 0.30 0.89 -0.75 4.29 4.48 2elyA1 GLU 17 HB2 -1.62 -0.09 0.03 -0.04 2.09 0.37 2elyA1 GLU 17 HB3 -1.04 0.10 0.03 -0.04 1.99 1.04 2elyA1 GLU 17 HG2 -0.60 -0.18 -0.20 -0.04 2.34 1.33 2elyA1 GLU 17 HG3 -0.80 0.04 0.00 -0.04 2.34 1.54 2elyA1 CYS 18 H -0.00 -0.33 -0.00 -0.55 8.50 7.62 2elyA1 CYS 18 HA 0.06 0.31 0.87 -0.75 4.58 5.06 2elyA1 CYS 18 HB2 0.14 0.07 0.01 -0.04 2.97 3.15 2elyA1 CYS 18 HB3 0.28 0.10 -0.09 -0.04 2.97 3.21 2elyA1 GLY 19 H 0.12 -0.29 0.16 -0.55 8.43 7.88 2elyA1 GLY 19 HA2 0.09 0.25 0.37 -0.51 4.01 4.22 2elyA1 GLY 19 HA3 0.06 0.21 0.80 -0.51 4.01 4.56 2elyA1 LYS 20 H 0.17 -0.17 0.10 -0.55 8.42 7.97 2elyA1 LYS 20 HA -0.03 0.16 0.29 -0.75 4.32 3.99 2elyA1 LYS 20 HB2 0.06 -0.04 0.12 -0.04 1.87 1.97 2elyA1 LYS 20 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 2elyA1 LYS 20 HG2 -0.56 -0.02 0.07 -0.04 1.46 0.91 2elyA1 LYS 20 HG3 -0.19 0.09 0.08 -0.04 1.46 1.40 2elyA1 LYS 20 HD2 -0.75 -0.05 -0.01 -0.04 1.69 0.85 2elyA1 LYS 20 HD3 -0.43 0.05 0.00 -0.04 1.68 1.26 2elyA1 LYS 20 HE2 -0.02 -0.06 -0.00 -0.04 2.99 2.87 2elyA1 LYS 20 HE3 -0.14 0.04 -0.01 -0.04 2.99 2.85 2elyA1 GLY 21 H -0.31 0.15 0.13 -0.55 8.43 7.85 2elyA1 GLY 21 HA2 0.07 0.44 1.04 -0.51 4.01 5.05 2elyA1 GLY 21 HA3 -0.06 -0.02 0.36 -0.51 4.01 3.78 2elyA1 PHE 22 H 0.34 0.79 0.14 -0.55 8.34 9.06 2elyA1 PHE 22 HA 0.03 0.22 0.90 -0.75 4.62 5.02 2elyA1 PHE 22 HB2 0.09 0.06 -0.07 -0.04 3.15 3.20 2elyA1 PHE 22 HB3 -0.03 -0.28 0.16 -0.04 3.06 2.88 2elyA1 PHE 22 HD2 0.02 0.02 -0.30 -0.04 7.28 6.98 2elyA1 PHE 22 HE2 0.02 -0.00 -0.15 -0.04 7.38 7.20 2elyA1 PHE 22 HZ -0.39 0.04 -0.05 -0.04 7.32 6.88 2elyA1 SER 23 H 0.23 -0.07 0.23 -0.55 8.46 8.30 2elyA1 SER 23 HA 0.26 0.27 0.99 -0.75 4.49 5.26 2elyA1 SER 23 HB2 0.11 0.06 0.09 -0.04 3.95 4.17 2elyA1 SER 23 HB3 0.09 0.07 -0.03 -0.04 3.93 4.02 2elyA1 ARG 24 H 0.00 -0.13 0.24 -0.55 8.46 8.03 2elyA1 ARG 24 HA -0.14 0.37 0.96 -0.75 4.34 4.79 2elyA1 ARG 24 HB2 -0.19 -0.07 0.15 -0.04 1.90 1.74 2elyA1 ARG 24 HB3 -0.05 0.20 0.07 -0.04 1.80 1.98 2elyA1 ARG 24 HG2 -0.01 -0.01 0.16 -0.04 1.67 1.77 2elyA1 ARG 24 HG3 -0.12 -0.42 0.14 -0.04 1.67 1.23 2elyA1 ARG 24 HD2 -0.01 0.13 0.03 -0.04 3.22 3.33 2elyA1 ARG 24 HD3 -0.02 0.03 0.06 -0.04 3.22 3.26 2elyA1 ARG 25 H -0.49 0.28 0.13 -0.55 8.46 7.83 2elyA1 ARG 25 HA -1.16 0.16 0.58 -0.75 4.34 3.17 2elyA1 ARG 25 HB2 -0.12 0.06 0.08 -0.04 1.90 1.88 2elyA1 ARG 25 HB3 -0.16 0.04 0.09 -0.04 1.80 1.73 2elyA1 ARG 25 HG2 -0.12 -0.02 0.19 -0.04 1.67 1.68 2elyA1 ARG 25 HG3 0.17 0.03 0.05 -0.04 1.67 1.88 2elyA1 ARG 25 HD2 0.15 0.04 0.02 -0.04 3.22 3.39 2elyA1 ARG 25 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 2elyA1 SER 26 H -0.37 -0.08 -0.64 -0.55 8.46 6.83 2elyA1 SER 26 HA -0.19 0.32 0.95 -0.75 4.49 4.82 2elyA1 SER 26 HB2 -0.13 0.03 -0.04 -0.04 3.95 3.77 2elyA1 SER 26 HB3 -0.11 -0.03 0.06 -0.04 3.93 3.80 2elyA1 ALA 27 H -0.18 0.07 0.07 -0.55 8.40 7.82 2elyA1 ALA 27 HA -0.06 0.15 0.38 -0.75 4.34 4.06 2elyA1 ALA 27 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2elyA1 LEU 28 H -0.57 0.09 -0.46 -0.55 8.37 6.88 2elyA1 LEU 28 HA -2.22 0.11 0.41 -0.75 4.35 1.90 2elyA1 LEU 28 HB2 -1.15 -0.01 -0.14 -0.04 1.64 0.30 2elyA1 LEU 28 HB3 -0.59 0.04 -0.07 -0.04 1.64 0.98 2elyA1 LEU 28 HG -0.52 0.06 -0.47 -0.04 1.64 0.67 2elyA1 LEU 28 HD13 -0.12 -0.02 -0.29 -0.04 0.93 0.47 2elyA1 LEU 28 HD23 0.09 0.03 -0.23 -0.04 0.89 0.74 2elyA1 ASN 29 H -0.39 0.10 -0.43 -0.55 8.53 7.26 2elyA1 ASN 29 HA -0.41 0.08 0.42 -0.75 4.76 4.09 2elyA1 ASN 29 HB2 -0.19 0.08 0.17 -0.04 2.88 2.89 2elyA1 ASN 29 HB3 -0.13 0.02 0.01 -0.04 2.79 2.65 2elyA1 ASN 29 HD21 -0.15 -0.01 0.22 -0.04 7.03 7.06 2elyA1 ASN 29 HD22 -0.12 -0.06 0.10 -0.04 7.74 7.62 2elyA1 VAL 30 H -0.16 0.38 -0.25 -0.55 8.24 7.66 2elyA1 VAL 30 HA -0.02 0.12 0.49 -0.75 4.13 3.96 2elyA1 VAL 30 HB -0.04 -0.00 0.04 -0.04 2.12 2.08 2elyA1 VAL 30 HG13 -0.01 -0.02 0.09 -0.04 0.97 0.99 2elyA1 VAL 30 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2elyA1 HIS 31 H 0.02 0.32 -0.20 -0.55 8.41 8.00 2elyA1 HIS 31 HA 0.09 0.08 0.38 -0.75 4.63 4.43 2elyA1 HIS 31 HB2 0.30 0.02 0.10 -0.04 3.26 3.64 2elyA1 HIS 31 HB3 0.06 0.04 0.14 -0.04 3.20 3.40 2elyA1 HIS 31 HD2 0.48 -0.04 -0.11 -0.04 6.97 7.26 2elyA1 HIS 31 HE1 0.07 0.06 -0.02 -0.04 7.75 7.82 2elyA1 HIS 32 H 0.10 0.22 -0.69 -0.55 8.41 7.48 2elyA1 HIS 32 HA -0.04 -0.03 0.42 -0.75 4.63 4.22 2elyA1 HIS 32 HB2 -0.04 0.28 0.14 -0.04 3.26 3.59 2elyA1 HIS 32 HB3 -0.02 0.01 -0.03 -0.04 3.20 3.11 2elyA1 HIS 32 HD2 0.14 -0.04 -0.04 -0.04 6.97 6.98 2elyA1 HIS 32 HE1 -0.00 0.06 0.03 -0.04 7.75 7.79 2elyA1 LYS 33 H 0.05 0.30 -0.19 -0.55 8.42 8.02 2elyA1 LYS 33 HA 0.02 0.03 0.33 -0.75 4.32 3.94 2elyA1 LYS 33 HB2 0.01 0.20 0.12 -0.04 1.87 2.16 2elyA1 LYS 33 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 2elyA1 LYS 33 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2elyA1 LYS 33 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 2elyA1 LYS 33 HD2 0.01 0.10 0.17 -0.04 1.69 1.93 2elyA1 LYS 33 HD3 0.00 0.06 0.23 -0.04 1.68 1.93 2elyA1 LYS 33 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 2elyA1 LYS 33 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2elyA1 LEU 34 H -0.06 0.14 -0.69 -0.55 8.37 7.22 2elyA1 LEU 34 HA -0.06 0.05 0.30 -0.75 4.35 3.89 2elyA1 LEU 34 HB2 -0.29 0.12 0.07 -0.04 1.64 1.51 2elyA1 LEU 34 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.46 2elyA1 LEU 34 HG -0.01 0.01 0.03 -0.04 1.64 1.63 2elyA1 LEU 34 HD13 0.14 -0.04 0.05 -0.04 0.93 1.04 2elyA1 LEU 34 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2elyA1 HIS 35 H -0.07 0.36 -0.21 -0.55 8.41 7.94 2elyA1 HIS 35 HA -0.07 0.02 0.44 -0.75 4.63 4.27 2elyA1 HIS 35 HB2 -0.18 0.14 0.23 -0.04 3.26 3.41 2elyA1 HIS 35 HB3 -0.11 -0.04 -0.01 -0.04 3.20 3.00 2elyA1 HIS 35 HD2 -0.39 0.04 0.02 -0.04 6.97 6.59 2elyA1 HIS 35 HE1 0.03 0.06 -0.16 -0.04 7.75 7.64 2elyA1 THR 36 H 0.04 0.24 -0.04 -0.55 8.28 7.97 2elyA1 THR 36 HA 0.01 -0.04 0.40 -0.75 4.39 4.01 2elyA1 THR 36 HB -0.00 -0.08 0.09 -0.04 4.32 4.29 2elyA1 THR 36 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 2elyA1 GLY 37 H 0.00 0.29 0.31 -0.55 8.43 8.48 2elyA1 GLY 37 HA2 -0.00 -0.12 0.39 -0.51 4.01 3.77 2elyA1 GLY 37 HA3 -0.01 0.17 0.85 -0.51 4.01 4.52 2elyA1 GLU 38 H -0.00 0.15 0.22 -0.55 8.60 8.42 2elyA1 GLU 38 HA -0.01 0.18 0.87 -0.75 4.29 4.58 2elyA1 GLU 38 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 2elyA1 GLU 38 HB3 -0.01 -0.07 0.14 -0.04 1.99 2.01 2elyA1 GLU 38 HG2 -0.02 0.09 0.11 -0.04 2.34 2.47 2elyA1 GLU 38 HG3 -0.01 0.11 -0.16 -0.04 2.34 2.23 2elyA1 LYS 39 H -0.01 0.08 0.14 -0.55 8.42 8.08 2elyA1 LYS 39 HA -0.00 0.05 0.32 -0.75 4.32 3.93 2elyA1 LYS 39 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 2elyA1 LYS 39 HB3 -0.00 0.06 -0.04 -0.04 1.79 1.77 2elyA1 LYS 39 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.49 2elyA1 LYS 39 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 2elyA1 LYS 39 HD2 -0.00 0.04 0.08 -0.04 1.69 1.77 2elyA1 LYS 39 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2elyA1 LYS 39 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2elyA1 LYS 39 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.98 2elyA1 PRO 40 HA -0.00 0.10 0.43 -0.51 4.44 4.46 2elyA1 PRO 40 HB2 -0.00 -0.01 0.16 -0.04 2.28 2.39 2elyA1 PRO 40 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2elyA1 PRO 40 HG2 -0.00 0.02 0.15 -0.04 2.03 2.15 2elyA1 PRO 40 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2elyA1 PRO 40 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 2elyA1 PRO 40 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 2elyA1 SER 41 H -0.00 0.48 0.21 -0.55 8.46 8.60 2elyA1 SER 41 HA 0.00 0.05 0.75 -0.75 4.49 4.53 2elyA1 SER 41 HB2 -0.00 -0.01 -0.32 -0.04 3.95 3.58 2elyA1 SER 41 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2elyA1 GLY 42 H 0.00 0.11 0.04 -0.55 8.43 8.03 2elyA1 GLY 42 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 2elyA1 GLY 42 HA3 0.00 0.18 0.73 -0.51 4.01 4.41 2elyA1 PRO 43 HA -0.00 0.08 0.37 -0.51 4.44 4.38 2elyA1 PRO 43 HB2 0.00 0.00 0.10 -0.04 2.28 2.35 2elyA1 PRO 43 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 2elyA1 PRO 43 HG2 0.00 0.04 0.16 -0.04 2.03 2.18 2elyA1 PRO 43 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 2elyA1 PRO 43 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 2elyA1 PRO 43 HD3 0.00 0.05 0.16 -0.04 3.65 3.82 2elyA1 SER 44 H 0.00 0.29 0.22 -0.55 8.46 8.42 2elyA1 SER 44 HA 0.00 0.08 0.58 -0.75 4.49 4.40 2elyA1 SER 44 HB2 0.00 0.03 0.08 -0.04 3.95 4.01 2elyA1 SER 44 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.09 2elyA1 SER 45 H -0.00 0.32 0.13 -0.55 8.46 8.36 2elyA1 SER 45 HA -0.00 -0.03 0.30 -0.75 4.49 4.01 2elyA1 SER 45 HB2 -0.00 0.04 0.10 -0.04 3.95 4.04 2elyA1 SER 45 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 2elyA1 GLY 46 H -0.00 0.05 0.08 -0.55 8.43 8.01 2elyA1 GLY 46 HA2 -0.00 0.19 0.50 -0.51 4.01 4.18 2elyA1 GLY 46 HA3 -0.00 0.10 0.16 -0.51 4.01 3.75