============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 44.845 -6.820 14.552 -99.200 -91.000 HIS 11 0.900 52.804 -0.207 21.282 -99.200 -91.000 HIS 15 0.900 50.983 -15.729 22.301 -99.200 -91.000 PHE 26 1.000 53.641 -14.318 29.152 -99.200 -91.000 HIS 27 0.900 47.494 -14.879 24.594 -99.200 -91.000 TYR 38 0.840 52.532 -21.683 30.343 -99.200 -91.000 TYR 46 0.840 41.720 -29.514 22.319 -99.200 -91.000 TRP 48 1.040 44.951 -28.949 18.316 -99.200 -91.000 TRP6 48 1.020 45.345 -27.017 19.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iY1 GLY 1 HA2 -0.00 -0.05 0.11 -0.51 4.01 3.56 1s1iY1 GLY 1 HA3 0.01 -0.09 0.19 -0.51 4.01 3.61 1s1iY1 LYS 2 H 0.00 0.06 0.05 -0.55 8.42 7.98 1s1iY1 LYS 2 HA -0.03 0.01 0.42 -0.75 4.32 3.97 1s1iY1 LYS 2 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1s1iY1 LYS 2 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 1s1iY1 LYS 2 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.43 1s1iY1 LYS 2 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1s1iY1 LYS 2 HD2 0.01 0.24 -0.01 -0.04 1.69 1.88 1s1iY1 LYS 2 HD3 0.00 -0.23 0.16 -0.04 1.68 1.58 1s1iY1 LYS 2 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1s1iY1 LYS 2 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1s1iY1 GLY 3 H -0.00 0.06 0.16 -0.55 8.43 8.10 1s1iY1 GLY 3 HA2 0.12 -0.09 0.46 -0.51 4.01 3.99 1s1iY1 GLY 3 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1s1iY1 THR 4 H 0.07 -0.26 0.26 -0.55 8.28 7.81 1s1iY1 THR 4 HA 0.03 0.33 1.23 -0.75 4.39 5.22 1s1iY1 THR 4 HB 0.04 0.03 -1.10 -0.04 4.32 3.24 1s1iY1 THR 4 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1s1iY1 PRO 5 HA 0.06 -0.62 0.60 -0.51 4.44 3.98 1s1iY1 PRO 5 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1s1iY1 PRO 5 HB3 0.03 0.12 0.10 -0.04 2.02 2.23 1s1iY1 PRO 5 HG2 0.02 0.05 0.06 -0.04 2.03 2.11 1s1iY1 PRO 5 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1s1iY1 PRO 5 HD2 0.02 0.10 0.43 -0.04 3.68 4.18 1s1iY1 PRO 5 HD3 0.02 0.17 -0.34 -0.04 3.65 3.46 1s1iY1 SER 6 H 0.09 -0.95 0.49 -0.55 8.46 7.54 1s1iY1 SER 6 HA 0.04 0.12 0.50 -0.75 4.49 4.39 1s1iY1 SER 6 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 1s1iY1 SER 6 HB3 0.04 0.05 -0.06 -0.04 3.93 3.92 1s1iY1 PHE 7 H 0.15 -0.43 0.41 -0.55 8.34 7.92 1s1iY1 PHE 7 HA 0.01 0.20 0.85 -0.75 4.62 4.93 1s1iY1 PHE 7 HB2 0.00 0.28 -0.07 -0.04 3.15 3.33 1s1iY1 PHE 7 HB3 0.00 -0.06 0.02 -0.04 3.06 2.98 1s1iY1 PHE 7 HD2 0.00 0.03 -0.10 -0.04 7.28 7.18 1s1iY1 PHE 7 HE2 0.00 0.03 0.02 -0.04 7.38 7.38 1s1iY1 PHE 7 HZ 0.00 0.03 0.02 -0.04 7.32 7.33 1s1iY1 GLY 8 H -1.35 0.21 0.14 -0.55 8.43 6.89 1s1iY1 GLY 8 HA2 -0.29 0.11 0.38 -0.51 4.01 3.69 1s1iY1 GLY 8 HA3 -0.02 0.19 0.77 -0.51 4.01 4.43 1s1iY1 LYS 9 H -0.14 0.00 -0.73 -0.55 8.42 7.00 1s1iY1 LYS 9 HA -0.04 0.13 0.36 -0.75 4.32 4.01 1s1iY1 LYS 9 HB2 -0.03 0.04 -0.08 -0.04 1.87 1.75 1s1iY1 LYS 9 HB3 -0.03 0.00 -0.13 -0.04 1.79 1.59 1s1iY1 LYS 9 HG2 -0.03 0.08 -0.23 -0.04 1.46 1.24 1s1iY1 LYS 9 HG3 -0.10 -0.21 -0.25 -0.04 1.46 0.86 1s1iY1 LYS 9 HD2 -0.05 -0.01 -0.85 -0.04 1.69 0.73 1s1iY1 LYS 9 HD3 -0.03 0.03 -0.18 -0.04 1.68 1.47 1s1iY1 LYS 9 HE2 -0.14 -0.17 0.01 -0.04 2.99 2.65 1s1iY1 LYS 9 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.85 1s1iY1 ARG 10 H -0.30 -0.16 -0.22 -0.55 8.46 7.22 1s1iY1 ARG 10 HA -0.07 0.03 0.28 -0.75 4.34 3.82 1s1iY1 ARG 10 HB2 -0.12 0.04 -0.01 -0.04 1.90 1.77 1s1iY1 ARG 10 HB3 -0.19 0.04 0.08 -0.04 1.80 1.69 1s1iY1 ARG 10 HG2 -0.57 0.05 0.06 -0.04 1.67 1.16 1s1iY1 ARG 10 HG3 -0.70 -0.26 0.07 -0.04 1.67 0.73 1s1iY1 ARG 10 HD2 -0.25 0.02 0.03 -0.04 3.22 2.98 1s1iY1 ARG 10 HD3 -0.15 -0.01 -0.11 -0.04 3.22 2.90 1s1iY1 HIS 11 H 0.05 0.13 0.11 -0.55 8.41 8.15 1s1iY1 HIS 11 HA -0.05 0.24 0.95 -0.75 4.63 5.02 1s1iY1 HIS 11 HB2 -0.04 0.13 0.06 -0.04 3.26 3.37 1s1iY1 HIS 11 HB3 -0.03 -0.06 0.25 -0.04 3.20 3.31 1s1iY1 HIS 11 HD2 -0.02 0.05 -0.00 -0.04 6.97 6.95 1s1iY1 HIS 11 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1s1iY1 ASN 12 H -0.12 0.34 -0.18 -0.55 8.53 8.02 1s1iY1 ASN 12 HA -0.07 0.21 0.97 -0.75 4.76 5.12 1s1iY1 ASN 12 HB2 -0.01 0.05 0.01 -0.04 2.88 2.89 1s1iY1 ASN 12 HB3 -0.01 -0.02 -0.12 -0.04 2.79 2.60 1s1iY1 ASN 12 HD21 0.03 -0.03 -0.18 -0.04 7.03 6.80 1s1iY1 ASN 12 HD22 0.02 0.10 -0.27 -0.04 7.74 7.54 1s1iY1 LYS 13 H -0.05 0.14 0.11 -0.55 8.42 8.06 1s1iY1 LYS 13 HA -0.07 0.16 0.62 -0.75 4.32 4.29 1s1iY1 LYS 13 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1s1iY1 LYS 13 HB3 -0.02 0.03 -0.05 -0.04 1.79 1.70 1s1iY1 LYS 13 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.38 1s1iY1 LYS 13 HG3 -0.08 0.05 -0.05 -0.04 1.46 1.33 1s1iY1 LYS 13 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.63 1s1iY1 LYS 13 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 1s1iY1 LYS 13 HE2 -0.37 0.06 -0.23 -0.04 2.99 2.40 1s1iY1 LYS 13 HE3 -0.23 -0.37 -0.60 -0.04 2.99 1.74 1s1iY1 SER 14 H 0.03 0.44 0.18 -0.55 8.46 8.57 1s1iY1 SER 14 HA 0.11 -0.05 0.48 -0.75 4.49 4.29 1s1iY1 SER 14 HB2 0.11 0.09 -0.16 -0.04 3.95 3.95 1s1iY1 SER 14 HB3 0.14 0.07 -0.11 -0.04 3.93 3.99 1s1iY1 HIS 15 H 0.14 -0.18 0.12 -0.55 8.41 7.94 1s1iY1 HIS 15 HA -0.31 0.19 -0.44 -0.75 4.63 3.32 1s1iY1 HIS 15 HB2 -0.16 -0.11 -0.35 -0.04 3.26 2.60 1s1iY1 HIS 15 HB3 -0.06 0.13 -0.11 -0.04 3.20 3.12 1s1iY1 HIS 15 HD2 -0.06 -0.04 0.06 -0.04 6.97 6.89 1s1iY1 HIS 15 HE1 -0.00 0.08 0.12 -0.04 7.75 7.90 1s1iY1 THR 16 H 0.26 0.05 -0.22 -0.55 8.28 7.81 1s1iY1 THR 16 HA -0.02 0.06 0.54 -0.75 4.39 4.22 1s1iY1 THR 16 HB -0.02 0.10 -0.10 -0.04 4.32 4.26 1s1iY1 THR 16 HG23 -0.08 -0.08 0.10 -0.04 1.22 1.12 1s1iY1 LEU 17 H -0.14 0.02 0.15 -0.55 8.37 7.85 1s1iY1 LEU 17 HA -0.16 0.05 0.88 -0.75 4.35 4.36 1s1iY1 LEU 17 HB2 -0.07 0.31 0.06 -0.04 1.64 1.90 1s1iY1 LEU 17 HB3 -0.06 -0.14 0.12 -0.04 1.64 1.52 1s1iY1 LEU 17 HG -0.09 -0.14 0.12 -0.04 1.64 1.49 1s1iY1 LEU 17 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.63 1s1iY1 LEU 17 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1s1iY1 CYS 18 H -0.12 0.57 0.34 -0.55 8.50 8.74 1s1iY1 CYS 18 HA -0.07 0.05 0.51 -0.75 4.58 4.32 1s1iY1 CYS 18 HB2 -0.27 0.06 0.07 -0.04 2.97 2.78 1s1iY1 CYS 18 HB3 -0.09 0.03 -0.12 -0.04 2.97 2.75 1s1iY1 ASN 19 H -0.12 0.07 0.13 -0.55 8.53 8.06 1s1iY1 ASN 19 HA -0.03 0.10 0.41 -0.75 4.76 4.49 1s1iY1 ASN 19 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 1s1iY1 ASN 19 HB3 -0.03 0.03 0.12 -0.04 2.79 2.87 1s1iY1 ASN 19 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 1s1iY1 ASN 19 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.68 1s1iY1 ARG 20 H -0.04 0.09 -0.08 -0.55 8.46 7.87 1s1iY1 ARG 20 HA 0.03 0.49 1.73 -0.75 4.34 5.84 1s1iY1 ARG 20 HB2 0.06 -0.05 0.08 -0.04 1.90 1.95 1s1iY1 ARG 20 HB3 0.07 -0.02 0.05 -0.04 1.80 1.86 1s1iY1 ARG 20 HG2 0.02 -0.04 -0.18 -0.04 1.67 1.43 1s1iY1 ARG 20 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 1s1iY1 ARG 20 HD2 0.01 0.59 0.01 -0.04 3.22 3.79 1s1iY1 ARG 20 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.09 1s1iY1 CYS 21 H 0.05 0.57 -0.43 -0.55 8.50 8.14 1s1iY1 CYS 21 HA 0.08 -0.05 0.33 -0.75 4.58 4.18 1s1iY1 CYS 21 HB2 0.26 0.07 -0.16 -0.04 2.97 3.10 1s1iY1 CYS 21 HB3 0.12 -0.14 -0.05 -0.04 2.97 2.85 1s1iY1 GLY 22 H 0.03 0.07 0.12 -0.55 8.43 8.11 1s1iY1 GLY 22 HA2 0.01 0.15 0.36 -0.51 4.01 4.02 1s1iY1 GLY 22 HA3 0.02 -0.05 0.34 -0.51 4.01 3.81 1s1iY1 ARG 23 H 0.03 -0.10 -0.18 -0.55 8.46 7.66 1s1iY1 ARG 23 HA 0.02 -0.01 0.21 -0.75 4.34 3.81 1s1iY1 ARG 23 HB2 0.05 0.03 -0.12 -0.04 1.90 1.81 1s1iY1 ARG 23 HB3 0.06 0.01 0.00 -0.04 1.80 1.83 1s1iY1 ARG 23 HG2 0.05 0.02 0.05 -0.04 1.67 1.74 1s1iY1 ARG 23 HG3 0.04 -0.10 0.06 -0.04 1.67 1.64 1s1iY1 ARG 23 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 1s1iY1 ARG 23 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 1s1iY1 ARG 24 H 0.02 0.05 0.10 -0.55 8.46 8.08 1s1iY1 ARG 24 HA -0.10 -0.04 0.47 -0.75 4.34 3.91 1s1iY1 ARG 24 HB2 -0.04 0.22 -0.22 -0.04 1.90 1.82 1s1iY1 ARG 24 HB3 0.01 -0.06 0.10 -0.04 1.80 1.80 1s1iY1 ARG 24 HG2 0.12 -0.09 0.14 -0.04 1.67 1.81 1s1iY1 ARG 24 HG3 0.22 -0.43 0.10 -0.04 1.67 1.51 1s1iY1 ARG 24 HD2 0.21 -0.06 0.06 -0.04 3.22 3.40 1s1iY1 ARG 24 HD3 0.24 0.30 0.12 -0.04 3.22 3.83 1s1iY1 SER 25 H -0.25 0.05 -0.11 -0.55 8.46 7.61 1s1iY1 SER 25 HA -0.65 -0.05 0.28 -0.75 4.49 3.31 1s1iY1 SER 25 HB2 0.03 0.05 -0.45 -0.04 3.95 3.55 1s1iY1 SER 25 HB3 0.02 -0.26 -0.40 -0.04 3.93 3.24 1s1iY1 PHE 26 H -0.37 0.87 -0.17 -0.55 8.34 8.12 1s1iY1 PHE 26 HA -0.08 -0.08 0.03 -0.75 4.62 3.74 1s1iY1 PHE 26 HB2 -0.15 -0.17 0.03 -0.04 3.15 2.83 1s1iY1 PHE 26 HB3 -0.26 -0.01 0.03 -0.04 3.06 2.78 1s1iY1 PHE 26 HD2 -0.10 -0.03 -0.72 -0.04 7.28 6.38 1s1iY1 PHE 26 HE2 -0.11 -0.05 -0.55 -0.04 7.38 6.63 1s1iY1 PHE 26 HZ -0.09 0.16 -0.19 -0.04 7.32 7.16 1s1iY1 HIS 27 H 0.14 -0.01 -0.07 -0.55 8.41 7.92 1s1iY1 HIS 27 HA 0.15 -0.20 0.40 -0.75 4.63 4.23 1s1iY1 HIS 27 HB2 0.06 -0.00 -0.30 -0.04 3.26 2.98 1s1iY1 HIS 27 HB3 0.08 -0.20 0.08 -0.04 3.20 3.12 1s1iY1 HIS 27 HD2 0.10 -0.08 -0.10 -0.04 6.97 6.84 1s1iY1 HIS 27 HE1 0.15 0.00 -0.04 -0.04 7.75 7.82 1s1iY1 VAL 28 H 0.19 -0.04 0.19 -0.55 8.24 8.04 1s1iY1 VAL 28 HA -0.00 0.37 0.86 -0.75 4.13 4.61 1s1iY1 VAL 28 HB 0.03 -0.02 -0.09 -0.04 2.12 2.01 1s1iY1 VAL 28 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1s1iY1 VAL 28 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1s1iY1 GLN 29 H 0.13 -0.08 0.11 -0.55 8.47 8.08 1s1iY1 GLN 29 HA 0.03 0.26 0.95 -0.75 4.36 4.85 1s1iY1 GLN 29 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 1s1iY1 GLN 29 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 1s1iY1 GLN 29 HG2 0.02 -0.01 0.24 -0.04 2.40 2.61 1s1iY1 GLN 29 HG3 0.03 0.04 0.07 -0.04 2.39 2.48 1s1iY1 GLN 29 HE21 0.13 0.03 -0.01 -0.04 6.97 7.07 1s1iY1 GLN 29 HE22 0.09 0.04 0.03 -0.04 7.69 7.80 1s1iY1 LYS 30 H 0.02 0.74 -0.06 -0.55 8.42 8.56 1s1iY1 LYS 30 HA -0.00 0.06 0.31 -0.75 4.32 3.94 1s1iY1 LYS 30 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1s1iY1 LYS 30 HB3 0.04 0.26 -0.55 -0.04 1.79 1.50 1s1iY1 LYS 30 HG2 0.13 -0.11 -0.18 -0.04 1.46 1.26 1s1iY1 LYS 30 HG3 0.39 -0.04 -0.17 -0.04 1.46 1.60 1s1iY1 LYS 30 HD2 0.01 -0.02 -1.34 -0.04 1.69 0.31 1s1iY1 LYS 30 HD3 0.07 0.10 -0.36 -0.04 1.68 1.46 1s1iY1 LYS 30 HE2 0.08 -0.53 -1.71 -0.04 2.99 0.79 1s1iY1 LYS 30 HE3 0.03 0.04 -1.52 -0.04 2.99 1.50 1s1iY1 LYS 31 H 0.06 0.05 0.03 -0.55 8.42 8.01 1s1iY1 LYS 31 HA 0.01 0.30 0.89 -0.75 4.32 4.76 1s1iY1 LYS 31 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 1s1iY1 LYS 31 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 1s1iY1 LYS 31 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1s1iY1 LYS 31 HG3 0.01 0.12 -0.06 -0.04 1.46 1.49 1s1iY1 LYS 31 HD2 0.01 0.04 -0.18 -0.04 1.69 1.52 1s1iY1 LYS 31 HD3 0.02 -0.41 -1.03 -0.04 1.68 0.21 1s1iY1 LYS 31 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 1s1iY1 LYS 31 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1s1iY1 THR 32 H 0.08 0.22 0.15 -0.55 8.28 8.18 1s1iY1 THR 32 HA -0.05 0.11 0.36 -0.75 4.39 4.05 1s1iY1 THR 32 HB -0.01 0.06 -0.07 -0.04 4.32 4.25 1s1iY1 THR 32 HG23 -0.08 0.01 -0.16 -0.04 1.22 0.95 1s1iY1 CYS 33 H 0.21 0.16 0.01 -0.55 8.50 8.33 1s1iY1 CYS 33 HA 0.35 0.21 0.04 -0.75 4.58 4.43 1s1iY1 CYS 33 HB2 0.07 -0.50 0.39 -0.04 2.97 2.89 1s1iY1 CYS 33 HB3 0.07 0.46 0.61 -0.04 2.97 4.07 1s1iY1 SER 34 H 0.13 0.16 0.17 -0.55 8.46 8.37 1s1iY1 SER 34 HA 0.20 -0.03 0.33 -0.75 4.49 4.24 1s1iY1 SER 34 HB2 0.54 -0.11 -0.03 -0.04 3.95 4.31 1s1iY1 SER 34 HB3 0.23 0.58 0.09 -0.04 3.93 4.79 1s1iY1 SER 35 H 0.05 0.64 -0.04 -0.55 8.46 8.56 1s1iY1 SER 35 HA 0.10 0.02 0.31 -0.75 4.49 4.16 1s1iY1 SER 35 HB2 0.10 0.15 -0.37 -0.04 3.95 3.79 1s1iY1 SER 35 HB3 0.06 -0.22 0.08 -0.04 3.93 3.81 1s1iY1 CYS 36 H -0.01 0.06 0.10 -0.55 8.50 8.10 1s1iY1 CYS 36 HA -0.14 0.01 -0.03 -0.75 4.58 3.67 1s1iY1 CYS 36 HB2 -0.06 0.06 0.16 -0.04 2.97 3.09 1s1iY1 CYS 36 HB3 -0.11 -0.26 0.28 -0.04 2.97 2.84 1s1iY1 GLY 37 H -0.23 -0.07 0.02 -0.55 8.43 7.61 1s1iY1 GLY 37 HA2 -0.23 -0.02 0.04 -0.51 4.01 3.29 1s1iY1 GLY 37 HA3 -0.47 0.09 0.17 -0.51 4.01 3.29 1s1iY1 TYR 38 H -0.18 0.11 0.05 -0.55 8.29 7.72 1s1iY1 TYR 38 HA -0.00 0.02 0.08 -0.75 4.56 3.91 1s1iY1 TYR 38 HB2 -0.00 -0.01 -0.12 -0.04 3.06 2.88 1s1iY1 TYR 38 HB3 -0.00 0.01 0.03 -0.04 2.98 2.98 1s1iY1 TYR 38 HD2 -0.01 -0.08 -0.41 -0.04 7.15 6.61 1s1iY1 TYR 38 HE2 -0.03 0.04 -0.18 -0.04 6.85 6.64 1s1iY1 PRO 39 HA 0.09 0.03 0.30 -0.51 4.44 4.36 1s1iY1 PRO 39 HB2 0.02 0.01 -0.01 -0.04 2.28 2.25 1s1iY1 PRO 39 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1s1iY1 PRO 39 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1s1iY1 PRO 39 HG3 0.05 -0.01 0.03 -0.04 2.03 2.07 1s1iY1 PRO 39 HD2 0.03 0.04 0.51 -0.04 3.68 4.22 1s1iY1 PRO 39 HD3 0.11 0.33 0.03 -0.04 3.65 4.08 1s1iY1 ALA 40 H -0.04 0.23 -0.22 -0.55 8.40 7.82 1s1iY1 ALA 40 HA -0.01 0.07 0.24 -0.75 4.34 3.88 1s1iY1 ALA 40 HB3 -0.05 0.01 -0.09 -0.04 1.41 1.24 1s1iY1 ALA 41 H -0.01 0.17 0.10 -0.55 8.40 8.12 1s1iY1 ALA 41 HA 0.01 0.16 0.87 -0.75 4.34 4.63 1s1iY1 ALA 41 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 1s1iY1 LYS 42 H -0.03 0.34 -0.19 -0.55 8.42 7.99 1s1iY1 LYS 42 HA -0.02 0.12 0.56 -0.75 4.32 4.23 1s1iY1 LYS 42 HB2 -0.05 0.11 -0.05 -0.04 1.87 1.84 1s1iY1 LYS 42 HB3 -0.03 -0.08 0.17 -0.04 1.79 1.80 1s1iY1 LYS 42 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1s1iY1 LYS 42 HG3 -0.02 0.04 -1.15 -0.04 1.46 0.28 1s1iY1 LYS 42 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1s1iY1 LYS 42 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.44 1s1iY1 LYS 42 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1s1iY1 LYS 42 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1s1iY1 THR 43 H -0.05 0.27 0.18 -0.55 8.28 8.13 1s1iY1 THR 43 HA -0.07 0.20 0.77 -0.75 4.39 4.53 1s1iY1 THR 43 HB -0.05 0.04 0.14 -0.04 4.32 4.41 1s1iY1 THR 43 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.06 1s1iY1 ARG 44 H -0.10 0.19 0.27 -0.55 8.46 8.27 1s1iY1 ARG 44 HA -0.11 0.22 1.00 -0.75 4.34 4.70 1s1iY1 ARG 44 HB2 -0.15 -0.29 0.20 -0.04 1.90 1.62 1s1iY1 ARG 44 HB3 -0.12 0.17 -0.18 -0.04 1.80 1.63 1s1iY1 ARG 44 HG2 -0.14 -0.03 -0.06 -0.04 1.67 1.41 1s1iY1 ARG 44 HG3 -0.24 0.48 -0.01 -0.04 1.67 1.86 1s1iY1 ARG 44 HD2 -0.12 -0.08 -0.03 -0.04 3.22 2.94 1s1iY1 ARG 44 HD3 -0.10 0.08 -0.01 -0.04 3.22 3.15 1s1iY1 SER 45 H -0.14 0.12 -0.00 -0.55 8.46 7.89 1s1iY1 SER 45 HA -0.16 0.16 0.64 -0.75 4.49 4.39 1s1iY1 SER 45 HB2 -0.17 0.06 0.06 -0.04 3.95 3.86 1s1iY1 SER 45 HB3 -0.10 0.07 -0.12 -0.04 3.93 3.74 1s1iY1 TYR 46 H -0.24 0.10 -0.03 -0.55 8.29 7.57 1s1iY1 TYR 46 HA -0.32 0.00 0.29 -0.75 4.56 3.78 1s1iY1 TYR 46 HB2 -0.55 0.01 -0.10 -0.04 3.06 2.37 1s1iY1 TYR 46 HB3 -1.66 0.12 0.38 -0.04 2.98 1.78 1s1iY1 TYR 46 HD2 -0.30 -0.02 -0.06 -0.04 7.15 6.72 1s1iY1 TYR 46 HE2 0.20 0.01 -0.04 -0.04 6.85 6.98 1s1iY1 ASN 47 H -0.86 0.22 0.06 -0.55 8.53 7.40 1s1iY1 ASN 47 HA -0.36 0.16 1.01 -0.75 4.76 4.80 1s1iY1 ASN 47 HB2 -0.29 -0.00 0.20 -0.04 2.88 2.75 1s1iY1 ASN 47 HB3 -0.18 0.11 0.06 -0.04 2.79 2.74 1s1iY1 ASN 47 HD21 -0.11 -0.03 -0.13 -0.04 7.03 6.72 1s1iY1 ASN 47 HD22 -0.12 0.16 -0.00 -0.04 7.74 7.73 1s1iY1 TRP 48 H -0.13 0.24 -0.13 -0.55 7.97 7.40 1s1iY1 TRP 48 HA -0.15 0.17 0.70 -0.75 4.62 4.59 1s1iY1 TRP 48 HB2 0.17 0.03 0.14 -0.04 3.23 3.53 1s1iY1 TRP 48 HB3 0.50 -0.01 -0.11 -0.04 3.23 3.57 1s1iY1 TRP 48 HD1 -0.01 -0.10 -0.63 -0.04 7.22 6.44 1s1iY1 TRP 48 HE1 0.04 -0.04 -0.07 -0.04 10.20 10.10 1s1iY1 TRP 48 HE3 0.30 -0.02 -0.04 -0.04 7.59 7.79 1s1iY1 TRP 48 HZ2 0.06 -0.02 -0.04 -0.04 7.44 7.40 1s1iY1 TRP 48 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 1s1iY1 TRP 48 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.15 1s1iY1 GLY 49 H 0.13 0.17 -0.23 -0.55 8.43 7.95 1s1iY1 GLY 49 HA2 0.16 0.18 0.75 -0.51 4.01 4.59 1s1iY1 GLY 49 HA3 0.51 0.01 0.15 -0.51 4.01 4.18 1s1iY1 ALA 50 H 0.19 0.11 0.12 -0.55 8.40 8.27 1s1iY1 ALA 50 HA 0.06 0.04 0.35 -0.75 4.34 4.03 1s1iY1 ALA 50 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1s1iY1 LYS 51 H 0.02 0.08 0.22 -0.55 8.42 8.18 1s1iY1 LYS 51 HA -0.01 0.14 0.65 -0.75 4.32 4.35 1s1iY1 LYS 51 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1s1iY1 LYS 51 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.76 1s1iY1 LYS 51 HG2 0.00 -0.01 0.03 -0.04 1.46 1.45 1s1iY1 LYS 51 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1s1iY1 LYS 51 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1s1iY1 LYS 51 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 1s1iY1 LYS 51 HE2 0.01 -0.06 0.06 -0.04 2.99 2.97 1s1iY1 LYS 51 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1s1iY1 ALA 52 H -0.02 0.27 0.05 -0.55 8.40 8.15 1s1iY1 ALA 52 HA -0.02 0.28 0.77 -0.75 4.34 4.62 1s1iY1 ALA 52 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34