============================================================================= 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 7.160 12.123 -5.957 -99.200 -91.000 PHE 22 1.000 7.038 7.265 0.530 -99.200 -91.000 HIS 31 0.900 7.581 2.360 2.142 -99.200 -91.000 HIS 32 0.900 8.238 2.450 -4.761 -99.200 -91.000 HIS 35 0.900 5.911 -2.244 0.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2elyA16 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2elyA16 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.57 2elyA16 SER 2 H -0.00 0.16 0.06 -0.55 8.46 8.13 2elyA16 SER 2 HA -0.00 0.14 0.80 -0.75 4.49 4.67 2elyA16 SER 2 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 2elyA16 SER 2 HB3 -0.00 0.08 -0.12 -0.04 3.93 3.85 2elyA16 SER 3 H -0.00 0.23 0.14 -0.55 8.46 8.28 2elyA16 SER 3 HA -0.00 0.20 0.96 -0.75 4.49 4.89 2elyA16 SER 3 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2elyA16 SER 3 HB3 -0.00 0.00 -0.11 -0.04 3.93 3.78 2elyA16 GLY 4 H -0.00 0.24 0.14 -0.55 8.43 8.27 2elyA16 GLY 4 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 2elyA16 GLY 4 HA3 -0.00 0.14 0.40 -0.51 4.01 4.03 2elyA16 SER 5 H -0.00 0.10 0.13 -0.55 8.46 8.14 2elyA16 SER 5 HA -0.00 0.01 0.40 -0.75 4.49 4.14 2elyA16 SER 5 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.06 2elyA16 SER 5 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2elyA16 SER 6 H -0.00 0.16 0.16 -0.55 8.46 8.22 2elyA16 SER 6 HA -0.00 0.07 0.63 -0.75 4.49 4.44 2elyA16 SER 6 HB2 -0.00 0.16 -0.25 -0.04 3.95 3.82 2elyA16 SER 6 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2elyA16 GLY 7 H -0.00 0.24 0.01 -0.55 8.43 8.13 2elyA16 GLY 7 HA2 -0.00 0.05 0.62 -0.51 4.01 4.16 2elyA16 GLY 7 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 2elyA16 THR 8 H -0.00 0.11 0.07 -0.55 8.28 7.91 2elyA16 THR 8 HA -0.01 0.16 0.69 -0.75 4.39 4.48 2elyA16 THR 8 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2elyA16 THR 8 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 2elyA16 GLY 9 H -0.01 0.02 -0.00 -0.55 8.43 7.89 2elyA16 GLY 9 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.78 2elyA16 GLY 9 HA3 -0.01 0.20 0.62 -0.51 4.01 4.31 2elyA16 GLU 10 H -0.00 0.18 0.14 -0.55 8.60 8.36 2elyA16 GLU 10 HA -0.01 0.22 0.97 -0.75 4.29 4.71 2elyA16 GLU 10 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 2elyA16 GLU 10 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2elyA16 GLU 10 HG2 -0.01 -0.20 -0.23 -0.04 2.34 1.87 2elyA16 GLU 10 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.29 2elyA16 LYS 11 H -0.00 0.22 0.12 -0.55 8.42 8.21 2elyA16 LYS 11 HA 0.03 0.23 1.00 -0.75 4.32 4.83 2elyA16 LYS 11 HB2 0.01 -0.03 0.09 -0.04 1.87 1.91 2elyA16 LYS 11 HB3 0.09 0.07 0.09 -0.04 1.79 1.99 2elyA16 LYS 11 HG2 0.01 -0.10 -0.29 -0.04 1.46 1.04 2elyA16 LYS 11 HG3 0.04 0.05 -0.07 -0.04 1.46 1.44 2elyA16 LYS 11 HD2 -0.01 -0.16 -0.56 -0.04 1.69 0.93 2elyA16 LYS 11 HD3 -0.04 -0.00 -0.20 -0.04 1.68 1.40 2elyA16 LYS 11 HE2 0.01 0.05 -0.19 -0.04 2.99 2.81 2elyA16 LYS 11 HE3 -0.01 -0.04 -0.26 -0.04 2.99 2.64 2elyA16 PRO 12 HA -0.12 0.09 0.40 -0.51 4.44 4.30 2elyA16 PRO 12 HB2 -0.59 -0.01 -0.06 -0.04 2.28 1.57 2elyA16 PRO 12 HB3 -0.17 0.02 0.08 -0.04 2.02 1.91 2elyA16 PRO 12 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2elyA16 PRO 12 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2elyA16 PRO 12 HD2 0.10 0.24 0.33 -0.04 3.68 4.31 2elyA16 PRO 12 HD3 0.01 0.17 0.18 -0.04 3.65 3.96 2elyA16 PHE 13 H 0.15 0.22 -0.24 -0.55 8.34 7.92 2elyA16 PHE 13 HA 0.06 0.16 0.74 -0.75 4.62 4.82 2elyA16 PHE 13 HB2 0.13 -0.07 -0.23 -0.04 3.15 2.94 2elyA16 PHE 13 HB3 0.00 -0.01 -0.20 -0.04 3.06 2.81 2elyA16 PHE 13 HD2 0.02 0.11 -0.40 -0.04 7.28 6.96 2elyA16 PHE 13 HE2 0.01 0.11 -0.01 -0.04 7.38 7.45 2elyA16 PHE 13 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 2elyA16 LYS 14 H 0.17 0.25 0.04 -0.55 8.42 8.33 2elyA16 LYS 14 HA 0.29 0.19 0.69 -0.75 4.32 4.74 2elyA16 LYS 14 HB2 0.08 -0.07 -0.02 -0.04 1.87 1.82 2elyA16 LYS 14 HB3 0.09 0.07 -0.11 -0.04 1.79 1.80 2elyA16 LYS 14 HG2 0.07 0.05 -0.00 -0.04 1.46 1.54 2elyA16 LYS 14 HG3 0.06 0.02 -0.42 -0.04 1.46 1.07 2elyA16 LYS 14 HD2 0.02 0.20 0.01 -0.04 1.69 1.88 2elyA16 LYS 14 HD3 0.01 -0.11 0.01 -0.04 1.68 1.54 2elyA16 LYS 14 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.88 2elyA16 LYS 14 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2elyA16 CYS 15 H 0.36 0.16 -0.05 -0.55 8.50 8.42 2elyA16 CYS 15 HA 0.30 0.10 0.38 -0.75 4.58 4.61 2elyA16 CYS 15 HB2 0.38 0.15 0.14 -0.04 2.97 3.60 2elyA16 CYS 15 HB3 0.22 -0.44 0.28 -0.04 2.97 2.99 2elyA16 VAL 16 H 0.33 0.17 0.21 -0.55 8.24 8.40 2elyA16 VAL 16 HA 0.06 0.21 0.50 -0.75 4.13 4.14 2elyA16 VAL 16 HB 0.07 0.03 0.15 -0.04 2.12 2.32 2elyA16 VAL 16 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 2elyA16 VAL 16 HG23 0.00 0.02 0.13 -0.04 0.95 1.05 2elyA16 GLU 17 H 0.03 -0.26 -0.76 -0.55 8.60 7.07 2elyA16 GLU 17 HA -0.09 0.29 0.91 -0.75 4.29 4.64 2elyA16 GLU 17 HB2 -0.79 -0.09 0.03 -0.04 2.09 1.19 2elyA16 GLU 17 HB3 -0.46 0.09 0.01 -0.04 1.99 1.58 2elyA16 GLU 17 HG2 -0.15 0.10 -0.08 -0.04 2.34 2.17 2elyA16 GLU 17 HG3 -0.13 -0.16 -0.31 -0.04 2.34 1.70 2elyA16 CYS 18 H 0.01 -0.25 0.04 -0.55 8.50 7.76 2elyA16 CYS 18 HA 0.05 0.30 0.91 -0.75 4.58 5.09 2elyA16 CYS 18 HB2 0.14 0.07 0.03 -0.04 2.97 3.17 2elyA16 CYS 18 HB3 0.25 0.06 -0.05 -0.04 2.97 3.20 2elyA16 GLY 19 H 0.10 -0.17 0.17 -0.55 8.43 7.98 2elyA16 GLY 19 HA2 0.07 0.20 0.26 -0.51 4.01 4.03 2elyA16 GLY 19 HA3 0.04 0.17 0.72 -0.51 4.01 4.43 2elyA16 LYS 20 H 0.09 -0.18 0.09 -0.55 8.42 7.87 2elyA16 LYS 20 HA -0.12 0.15 0.31 -0.75 4.32 3.91 2elyA16 LYS 20 HB2 -0.11 -0.07 0.14 -0.04 1.87 1.79 2elyA16 LYS 20 HB3 -0.42 -0.02 -0.02 -0.04 1.79 1.29 2elyA16 LYS 20 HG2 -0.45 -0.06 0.15 -0.04 1.46 1.06 2elyA16 LYS 20 HG3 -0.22 0.05 0.05 -0.04 1.46 1.31 2elyA16 LYS 20 HD2 -1.09 -0.05 0.01 -0.04 1.69 0.52 2elyA16 LYS 20 HD3 -0.95 0.06 0.01 -0.04 1.68 0.76 2elyA16 LYS 20 HE2 -0.19 0.03 0.03 -0.04 2.99 2.82 2elyA16 LYS 20 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 2elyA16 GLY 21 H -0.48 0.15 0.16 -0.55 8.43 7.71 2elyA16 GLY 21 HA2 -0.05 0.31 1.03 -0.51 4.01 4.79 2elyA16 GLY 21 HA3 -0.16 0.03 0.32 -0.51 4.01 3.69 2elyA16 PHE 22 H 0.21 0.74 0.25 -0.55 8.34 8.98 2elyA16 PHE 22 HA -0.01 0.19 0.89 -0.75 4.62 4.94 2elyA16 PHE 22 HB2 0.06 0.06 -0.11 -0.04 3.15 3.12 2elyA16 PHE 22 HB3 -0.05 -0.22 0.03 -0.04 3.06 2.79 2elyA16 PHE 22 HD2 -0.03 0.10 -0.32 -0.04 7.28 6.99 2elyA16 PHE 22 HE2 -0.12 -0.12 -0.06 -0.04 7.38 7.04 2elyA16 PHE 22 HZ -0.77 -0.01 -0.02 -0.04 7.32 6.47 2elyA16 SER 23 H 0.18 0.05 0.18 -0.55 8.46 8.31 2elyA16 SER 23 HA 0.16 0.25 0.87 -0.75 4.49 5.02 2elyA16 SER 23 HB2 0.07 0.04 0.06 -0.04 3.95 4.09 2elyA16 SER 23 HB3 0.06 0.07 0.05 -0.04 3.93 4.07 2elyA16 ARG 24 H -0.00 -0.01 0.14 -0.55 8.46 8.04 2elyA16 ARG 24 HA -0.18 0.32 0.85 -0.75 4.34 4.58 2elyA16 ARG 24 HB2 -0.25 -0.11 0.13 -0.04 1.90 1.62 2elyA16 ARG 24 HB3 -0.05 0.18 -0.01 -0.04 1.80 1.88 2elyA16 ARG 24 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 2elyA16 ARG 24 HG3 -0.16 -0.35 -0.04 -0.04 1.67 1.07 2elyA16 ARG 24 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 2elyA16 ARG 24 HD3 -0.07 0.03 0.02 -0.04 3.22 3.16 2elyA16 ARG 25 H -1.03 0.23 0.12 -0.55 8.46 7.23 2elyA16 ARG 25 HA -1.30 0.15 0.36 -0.75 4.34 2.80 2elyA16 ARG 25 HB2 -0.16 0.08 0.00 -0.04 1.90 1.78 2elyA16 ARG 25 HB3 -0.16 0.10 0.10 -0.04 1.80 1.80 2elyA16 ARG 25 HG2 -0.28 -0.12 0.19 -0.04 1.67 1.42 2elyA16 ARG 25 HG3 -0.16 0.04 0.06 -0.04 1.67 1.56 2elyA16 ARG 25 HD2 0.07 0.05 0.05 -0.04 3.22 3.35 2elyA16 ARG 25 HD3 -0.02 0.03 0.05 -0.04 3.22 3.24 2elyA16 SER 26 H -0.30 0.15 -0.00 -0.55 8.46 7.77 2elyA16 SER 26 HA -0.15 0.12 0.37 -0.75 4.49 4.07 2elyA16 SER 26 HB2 -0.11 0.07 0.12 -0.04 3.95 3.99 2elyA16 SER 26 HB3 -0.13 -0.07 0.09 -0.04 3.93 3.78 2elyA16 ALA 27 H -0.20 0.07 -0.24 -0.55 8.40 7.48 2elyA16 ALA 27 HA -0.07 0.08 0.34 -0.75 4.34 3.94 2elyA16 ALA 27 HB3 0.06 0.00 0.07 -0.04 1.41 1.50 2elyA16 LEU 28 H -0.52 0.32 -0.70 -0.55 8.37 6.93 2elyA16 LEU 28 HA -2.33 0.07 0.60 -0.75 4.35 1.93 2elyA16 LEU 28 HB2 -0.84 -0.04 -0.17 -0.04 1.64 0.56 2elyA16 LEU 28 HB3 -0.48 0.16 0.10 -0.04 1.64 1.38 2elyA16 LEU 28 HG -0.49 0.05 -0.41 -0.04 1.64 0.74 2elyA16 LEU 28 HD13 -0.61 -0.01 -0.28 -0.04 0.93 -0.01 2elyA16 LEU 28 HD23 0.20 -0.02 -0.18 -0.04 0.89 0.85 2elyA16 ASN 29 H -0.34 0.48 0.12 -0.55 8.53 8.24 2elyA16 ASN 29 HA -0.02 0.06 0.52 -0.75 4.76 4.56 2elyA16 ASN 29 HB2 -0.11 0.00 0.17 -0.04 2.88 2.90 2elyA16 ASN 29 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 2elyA16 ASN 29 HD21 -0.09 -0.05 -0.14 -0.04 7.03 6.71 2elyA16 ASN 29 HD22 -0.05 -0.02 -0.16 -0.04 7.74 7.47 2elyA16 VAL 30 H -0.17 0.59 -0.07 -0.55 8.24 8.04 2elyA16 VAL 30 HA -0.02 0.10 0.48 -0.75 4.13 3.93 2elyA16 VAL 30 HB -0.04 -0.02 0.03 -0.04 2.12 2.05 2elyA16 VAL 30 HG13 -0.03 -0.02 -0.00 -0.04 0.97 0.87 2elyA16 VAL 30 HG23 0.01 0.00 -0.06 -0.04 0.95 0.85 2elyA16 HIS 31 H -0.08 0.26 -0.24 -0.55 8.41 7.81 2elyA16 HIS 31 HA 0.04 0.10 0.38 -0.75 4.63 4.40 2elyA16 HIS 31 HB2 0.26 0.04 0.11 -0.04 3.26 3.64 2elyA16 HIS 31 HB3 -0.16 0.06 0.09 -0.04 3.20 3.15 2elyA16 HIS 31 HD2 0.26 -0.04 -0.20 -0.04 6.97 6.94 2elyA16 HIS 31 HE1 0.10 0.05 -0.00 -0.04 7.75 7.86 2elyA16 HIS 32 H -0.04 0.20 -0.74 -0.55 8.41 7.29 2elyA16 HIS 32 HA 0.12 -0.01 0.41 -0.75 4.63 4.40 2elyA16 HIS 32 HB2 -0.01 0.31 0.16 -0.04 3.26 3.68 2elyA16 HIS 32 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.14 2elyA16 HIS 32 HD2 0.12 -0.07 0.03 -0.04 6.97 7.00 2elyA16 HIS 32 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2elyA16 LYS 33 H 0.06 0.36 -0.23 -0.55 8.42 8.06 2elyA16 LYS 33 HA 0.03 0.02 0.41 -0.75 4.32 4.02 2elyA16 LYS 33 HB2 -0.00 0.22 0.13 -0.04 1.87 2.18 2elyA16 LYS 33 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2elyA16 LYS 33 HG2 0.00 -0.02 0.06 -0.04 1.46 1.47 2elyA16 LYS 33 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 2elyA16 LYS 33 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 2elyA16 LYS 33 HD3 0.03 0.13 0.22 -0.04 1.68 2.02 2elyA16 LYS 33 HE2 -0.01 -0.09 -0.03 -0.04 2.99 2.83 2elyA16 LYS 33 HE3 -0.00 0.04 0.09 -0.04 2.99 3.08 2elyA16 LEU 34 H -0.09 0.23 -0.93 -0.55 8.37 7.04 2elyA16 LEU 34 HA -0.11 0.10 0.47 -0.75 4.35 4.06 2elyA16 LEU 34 HB2 -0.51 0.23 0.09 -0.04 1.64 1.41 2elyA16 LEU 34 HB3 -0.27 -0.05 0.12 -0.04 1.64 1.40 2elyA16 LEU 34 HG -0.10 0.01 -0.00 -0.04 1.64 1.51 2elyA16 LEU 34 HD13 -0.06 -0.04 0.03 -0.04 0.93 0.82 2elyA16 LEU 34 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.76 2elyA16 HIS 35 H 0.03 0.48 -0.34 -0.55 8.41 8.03 2elyA16 HIS 35 HA -0.02 0.17 0.87 -0.75 4.63 4.89 2elyA16 HIS 35 HB2 0.02 0.12 0.16 -0.04 3.26 3.53 2elyA16 HIS 35 HB3 0.01 -0.05 -0.01 -0.04 3.20 3.10 2elyA16 HIS 35 HD2 0.03 0.03 0.01 -0.04 6.97 6.99 2elyA16 HIS 35 HE1 0.37 -0.09 -0.05 -0.04 7.75 7.94 2elyA16 THR 36 H 0.07 0.21 0.05 -0.55 8.28 8.07 2elyA16 THR 36 HA 0.03 -0.03 0.36 -0.75 4.39 3.99 2elyA16 THR 36 HB 0.01 0.03 0.03 -0.04 4.32 4.35 2elyA16 THR 36 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2elyA16 GLY 37 H 0.02 0.10 0.24 -0.55 8.43 8.26 2elyA16 GLY 37 HA2 0.00 0.20 0.88 -0.51 4.01 4.58 2elyA16 GLY 37 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 2elyA16 GLU 38 H 0.01 0.10 0.15 -0.55 8.60 8.31 2elyA16 GLU 38 HA 0.00 -0.02 0.38 -0.75 4.29 3.90 2elyA16 GLU 38 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2elyA16 GLU 38 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 2elyA16 GLU 38 HG2 0.00 0.01 -0.24 -0.04 2.34 2.07 2elyA16 GLU 38 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 2elyA16 LYS 39 H 0.00 0.08 0.22 -0.55 8.42 8.17 2elyA16 LYS 39 HA -0.00 0.22 0.94 -0.75 4.32 4.72 2elyA16 LYS 39 HB2 -0.00 0.12 0.11 -0.04 1.87 2.06 2elyA16 LYS 39 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.86 2elyA16 LYS 39 HG2 -0.00 -0.21 0.04 -0.04 1.46 1.24 2elyA16 LYS 39 HG3 -0.00 0.06 0.09 -0.04 1.46 1.57 2elyA16 LYS 39 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2elyA16 LYS 39 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2elyA16 LYS 39 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2elyA16 LYS 39 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 2elyA16 PRO 40 HA -0.00 0.09 0.40 -0.51 4.44 4.42 2elyA16 PRO 40 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.29 2elyA16 PRO 40 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2elyA16 PRO 40 HG2 -0.00 0.00 0.01 -0.04 2.03 2.00 2elyA16 PRO 40 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2elyA16 PRO 40 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 2elyA16 PRO 40 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2elyA16 SER 41 H -0.00 -0.06 -0.63 -0.55 8.46 7.22 2elyA16 SER 41 HA -0.00 0.01 0.40 -0.75 4.49 4.14 2elyA16 SER 41 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 2elyA16 SER 41 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.94 2elyA16 GLY 42 H -0.00 0.01 0.13 -0.55 8.43 8.02 2elyA16 GLY 42 HA2 -0.00 0.28 0.89 -0.51 4.01 4.67 2elyA16 GLY 42 HA3 -0.00 0.00 0.41 -0.51 4.01 3.91 2elyA16 PRO 43 HA -0.00 0.12 0.37 -0.51 4.44 4.42 2elyA16 PRO 43 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2elyA16 PRO 43 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2elyA16 PRO 43 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2elyA16 PRO 43 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2elyA16 PRO 43 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2elyA16 PRO 43 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 2elyA16 SER 44 H -0.00 -0.09 -0.74 -0.55 8.46 7.09 2elyA16 SER 44 HA -0.00 0.03 0.43 -0.75 4.49 4.20 2elyA16 SER 44 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2elyA16 SER 44 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 2elyA16 SER 45 H -0.00 0.20 0.26 -0.55 8.46 8.38 2elyA16 SER 45 HA -0.00 0.12 0.81 -0.75 4.49 4.67 2elyA16 SER 45 HB2 -0.00 0.09 -0.16 -0.04 3.95 3.84 2elyA16 SER 45 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2elyA16 GLY 46 H -0.00 0.10 0.05 -0.55 8.43 8.03 2elyA16 GLY 46 HA2 -0.00 0.18 0.47 -0.51 4.01 4.15 2elyA16 GLY 46 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74