============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 16 0.900 24.873 -3.140 16.952 -99.200 -91.000 TYR 21 0.840 11.122 -2.388 17.827 -99.200 -91.000 TRP 36 1.040 2.842 12.045 9.442 -99.200 -91.000 TRP6 36 1.020 3.496 12.129 7.176 -99.200 -91.000 PHE 40 1.000 8.404 9.985 5.397 -99.200 -91.000 TYR 44 0.840 13.066 6.012 1.616 -99.200 -91.000 PHE 51 1.000 15.749 -0.607 -5.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ry3A19 MET -18 HA 0.00 -0.08 0.20 -0.75 4.52 3.89 1ry3A19 MET -18 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1ry3A19 MET -18 HB3 0.00 -0.05 -0.11 -0.04 2.03 1.82 1ry3A19 MET -18 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 1ry3A19 MET -18 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 1ry3A19 MET -18 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1ry3A19 ASN -17 H 0.00 0.13 0.06 -0.55 8.53 8.17 1ry3A19 ASN -17 HA 0.00 0.14 0.70 -0.75 4.76 4.85 1ry3A19 ASN -17 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 1ry3A19 ASN -17 HB3 0.00 -0.05 0.09 -0.04 2.79 2.79 1ry3A19 ASN -17 HD21 0.00 -0.01 -0.34 -0.04 7.03 6.63 1ry3A19 ASN -17 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 1ry3A19 SER -16 H 0.00 0.29 0.16 -0.55 8.46 8.36 1ry3A19 SER -16 HA 0.00 0.02 0.48 -0.75 4.49 4.24 1ry3A19 SER -16 HB2 0.01 -0.25 0.09 -0.04 3.95 3.76 1ry3A19 SER -16 HB3 0.00 0.14 0.11 -0.04 3.93 4.14 1ry3A19 VAL -15 H 0.00 0.26 0.35 -0.55 8.24 8.31 1ry3A19 VAL -15 HA 0.00 0.22 0.73 -0.75 4.13 4.33 1ry3A19 VAL -15 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 1ry3A19 VAL -15 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 1ry3A19 VAL -15 HG23 0.00 0.05 -0.04 -0.04 0.95 0.93 1ry3A19 LYS -14 H 0.00 0.06 0.13 -0.55 8.42 8.06 1ry3A19 LYS -14 HA 0.00 0.22 0.66 -0.75 4.32 4.45 1ry3A19 LYS -14 HB2 0.00 0.06 0.10 -0.04 1.87 1.99 1ry3A19 LYS -14 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1ry3A19 LYS -14 HG2 0.00 0.03 -0.05 -0.04 1.46 1.41 1ry3A19 LYS -14 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1ry3A19 LYS -14 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ry3A19 LYS -14 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 1ry3A19 LYS -14 HE2 0.00 -0.05 0.08 -0.04 2.99 2.98 1ry3A19 LYS -14 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1ry3A19 GLU -13 H 0.01 -0.01 -0.14 -0.55 8.60 7.91 1ry3A19 GLU -13 HA 0.01 0.18 0.54 -0.75 4.29 4.26 1ry3A19 GLU -13 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 1ry3A19 GLU -13 HB3 0.01 0.09 -0.03 -0.04 1.99 2.01 1ry3A19 GLU -13 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1ry3A19 GLU -13 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1ry3A19 LEU -12 H 0.01 0.07 -0.47 -0.55 8.37 7.43 1ry3A19 LEU -12 HA 0.01 0.11 0.48 -0.75 4.35 4.19 1ry3A19 LEU -12 HB2 0.01 0.06 0.15 -0.04 1.64 1.81 1ry3A19 LEU -12 HB3 0.01 0.03 0.17 -0.04 1.64 1.80 1ry3A19 LEU -12 HG 0.01 -0.01 -0.10 -0.04 1.64 1.49 1ry3A19 LEU -12 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 1ry3A19 LEU -12 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1ry3A19 ASN -11 H 0.01 0.07 -0.63 -0.55 8.53 7.42 1ry3A19 ASN -11 HA 0.01 0.13 0.56 -0.75 4.76 4.70 1ry3A19 ASN -11 HB2 0.01 0.09 0.26 -0.04 2.88 3.19 1ry3A19 ASN -11 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.71 1ry3A19 ASN -11 HD21 0.01 -0.03 0.09 -0.04 7.03 7.06 1ry3A19 ASN -11 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 1ry3A19 VAL -10 H 0.01 0.30 -0.23 -0.55 8.24 7.77 1ry3A19 VAL -10 HA 0.01 0.07 0.50 -0.75 4.13 3.96 1ry3A19 VAL -10 HB 0.01 0.05 0.13 -0.04 2.12 2.27 1ry3A19 VAL -10 HG13 0.01 0.07 0.09 -0.04 0.97 1.11 1ry3A19 VAL -10 HG23 0.02 -0.01 0.00 -0.04 0.95 0.91 1ry3A19 LYS -9 H 0.01 0.26 -0.46 -0.55 8.42 7.67 1ry3A19 LYS -9 HA 0.02 0.00 0.34 -0.75 4.32 3.93 1ry3A19 LYS -9 HB2 0.01 0.12 0.15 -0.04 1.87 2.12 1ry3A19 LYS -9 HB3 0.01 0.04 -0.08 -0.04 1.79 1.72 1ry3A19 LYS -9 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1ry3A19 LYS -9 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1ry3A19 LYS -9 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 1ry3A19 LYS -9 HD3 0.02 0.14 0.07 -0.04 1.68 1.87 1ry3A19 LYS -9 HE2 0.01 -0.12 -0.26 -0.04 2.99 2.58 1ry3A19 LYS -9 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1ry3A19 GLU -8 H 0.02 0.23 -0.77 -0.55 8.60 7.53 1ry3A19 GLU -8 HA 0.01 0.08 0.30 -0.75 4.29 3.93 1ry3A19 GLU -8 HB2 0.01 0.25 0.17 -0.04 2.09 2.48 1ry3A19 GLU -8 HB3 0.01 -0.01 0.02 -0.04 1.99 1.98 1ry3A19 GLU -8 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1ry3A19 GLU -8 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1ry3A19 MET -7 H 0.02 0.20 0.01 -0.55 8.47 8.16 1ry3A19 MET -7 HA 0.05 0.05 0.34 -0.75 4.52 4.20 1ry3A19 MET -7 HB2 0.04 -0.00 0.05 -0.04 2.15 2.20 1ry3A19 MET -7 HB3 0.02 0.01 0.12 -0.04 2.03 2.15 1ry3A19 MET -7 HG2 0.03 0.12 0.12 -0.04 2.63 2.86 1ry3A19 MET -7 HG3 0.04 0.00 -0.13 -0.04 2.56 2.43 1ry3A19 MET -7 HE3 0.01 -0.00 0.07 -0.04 2.10 2.13 1ry3A19 LYS -6 H 0.05 0.34 -0.52 -0.55 8.42 7.73 1ry3A19 LYS -6 HA 0.18 -0.00 0.38 -0.75 4.32 4.12 1ry3A19 LYS -6 HB2 0.05 0.19 0.09 -0.04 1.87 2.16 1ry3A19 LYS -6 HB3 0.04 0.05 0.06 -0.04 1.79 1.91 1ry3A19 LYS -6 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 1ry3A19 LYS -6 HG3 0.12 -0.04 0.02 -0.04 1.46 1.52 1ry3A19 LYS -6 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 1ry3A19 LYS -6 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 1ry3A19 LYS -6 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1ry3A19 LYS -6 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.90 1ry3A19 GLN -5 H 0.02 0.69 0.01 -0.55 8.47 8.64 1ry3A19 GLN -5 HA -0.09 -0.01 0.60 -0.75 4.36 4.11 1ry3A19 GLN -5 HB2 -0.01 0.20 0.17 -0.04 2.15 2.47 1ry3A19 GLN -5 HB3 -0.03 -0.02 0.20 -0.04 2.02 2.13 1ry3A19 GLN -5 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.36 1ry3A19 GLN -5 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 1ry3A19 GLN -5 HE21 0.01 -0.07 -0.16 -0.04 6.97 6.71 1ry3A19 GLN -5 HE22 0.02 -0.04 0.01 -0.04 7.69 7.63 1ry3A19 LEU -4 H 0.04 0.23 -1.03 -0.55 8.37 7.07 1ry3A19 LEU -4 HA -0.00 0.12 0.69 -0.75 4.35 4.40 1ry3A19 LEU -4 HB2 0.04 0.12 0.01 -0.04 1.64 1.76 1ry3A19 LEU -4 HB3 0.07 0.02 0.08 -0.04 1.64 1.76 1ry3A19 LEU -4 HG 0.02 -0.08 -0.07 -0.04 1.64 1.48 1ry3A19 LEU -4 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 1ry3A19 LEU -4 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1ry3A19 HIS -3 H 0.14 0.38 0.09 -0.55 8.41 8.47 1ry3A19 HIS -3 HA -0.00 0.09 0.53 -0.75 4.63 4.50 1ry3A19 HIS -3 HB2 0.00 -0.03 0.07 -0.04 3.26 3.26 1ry3A19 HIS -3 HB3 0.00 -0.00 0.11 -0.04 3.20 3.27 1ry3A19 HIS -3 HD2 0.00 0.03 -0.32 -0.04 6.97 6.64 1ry3A19 HIS -3 HE1 0.01 -0.06 0.07 -0.04 7.75 7.72 1ry3A19 GLY -2 H -0.42 0.07 -0.33 -0.55 8.43 7.20 1ry3A19 GLY -2 HA2 -0.24 0.01 0.27 -0.51 4.01 3.53 1ry3A19 GLY -2 HA3 -0.16 0.10 0.42 -0.51 4.01 3.86 1ry3A19 GLY -1 H -0.56 0.10 0.07 -0.55 8.43 7.50 1ry3A19 GLY -1 HA2 0.03 0.17 0.64 -0.51 4.01 4.34 1ry3A19 GLY -1 HA3 0.07 0.00 0.32 -0.51 4.01 3.89 1ry3A19 VAL 1 H 0.06 0.07 0.14 -0.55 8.24 7.95 1ry3A19 VAL 1 HA -0.04 0.20 0.58 -0.75 4.13 4.12 1ry3A19 VAL 1 HB 0.01 0.09 0.07 -0.04 2.12 2.25 1ry3A19 VAL 1 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 1ry3A19 VAL 1 HG23 -0.01 -0.04 -0.02 -0.04 0.95 0.84 1ry3A19 ASN 2 H -0.11 0.16 -0.02 -0.55 8.53 8.01 1ry3A19 ASN 2 HA -0.15 0.21 0.80 -0.75 4.76 4.85 1ry3A19 ASN 2 HB2 -0.24 0.01 0.02 -0.04 2.88 2.64 1ry3A19 ASN 2 HB3 -0.60 0.02 0.17 -0.04 2.79 2.33 1ry3A19 ASN 2 HD21 -0.16 -0.02 -0.01 -0.04 7.03 6.81 1ry3A19 ASN 2 HD22 -0.05 0.00 -0.04 -0.04 7.74 7.61 1ry3A19 TYR 3 H 0.04 0.12 -0.18 -0.55 8.29 7.72 1ry3A19 TYR 3 HA 0.02 -0.07 0.32 -0.75 4.56 4.08 1ry3A19 TYR 3 HB2 0.01 -0.03 0.11 -0.04 3.06 3.11 1ry3A19 TYR 3 HB3 0.01 0.00 0.01 -0.04 2.98 2.97 1ry3A19 TYR 3 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.04 1ry3A19 TYR 3 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1ry3A19 GLY 4 H 0.02 0.06 -0.13 -0.55 8.43 7.83 1ry3A19 GLY 4 HA2 0.04 0.01 0.46 -0.51 4.01 4.00 1ry3A19 GLY 4 HA3 -0.04 0.20 0.35 -0.51 4.01 4.01 1ry3A19 ASN 5 H 0.04 0.11 0.09 -0.55 8.53 8.22 1ry3A19 ASN 5 HA 0.02 0.10 0.38 -0.75 4.76 4.51 1ry3A19 ASN 5 HB2 0.04 -0.11 0.11 -0.04 2.88 2.88 1ry3A19 ASN 5 HB3 0.03 0.09 -0.13 -0.04 2.79 2.74 1ry3A19 ASN 5 HD21 0.05 -0.10 0.03 -0.04 7.03 6.96 1ry3A19 ASN 5 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 1ry3A19 GLY 6 H 0.02 -0.12 -0.50 -0.55 8.43 7.28 1ry3A19 GLY 6 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1ry3A19 GLY 6 HA3 0.00 0.18 0.46 -0.51 4.01 4.14 1ry3A19 VAL 7 H 0.02 -0.00 0.08 -0.55 8.24 7.79 1ry3A19 VAL 7 HA 0.02 0.18 0.55 -0.75 4.13 4.13 1ry3A19 VAL 7 HB 0.02 -0.00 0.00 -0.04 2.12 2.10 1ry3A19 VAL 7 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 1ry3A19 VAL 7 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 1ry3A19 SER 8 H 0.01 0.18 0.08 -0.55 8.46 8.19 1ry3A19 SER 8 HA 0.01 0.12 0.78 -0.75 4.49 4.65 1ry3A19 SER 8 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1ry3A19 SER 8 HB3 0.01 0.02 -0.04 -0.04 3.93 3.88 1ry3A19 CYS 9 H 0.01 0.17 0.07 -0.55 8.50 8.20 1ry3A19 CYS 9 HA 0.01 0.31 0.89 -0.75 4.58 5.04 1ry3A19 CYS 9 HB2 0.01 -0.03 0.11 -0.04 2.97 3.01 1ry3A19 CYS 9 HB3 0.01 0.19 -0.06 -0.04 2.97 3.07 1ry3A19 SER 10 H 0.01 0.35 0.15 -0.55 8.46 8.41 1ry3A19 SER 10 HA 0.00 0.10 0.84 -0.75 4.49 4.68 1ry3A19 SER 10 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1ry3A19 SER 10 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1ry3A19 LYS 11 H 0.00 0.18 0.10 -0.55 8.42 8.15 1ry3A19 LYS 11 HA 0.00 0.01 0.34 -0.75 4.32 3.92 1ry3A19 LYS 11 HB2 0.00 -0.06 -0.20 -0.04 1.87 1.57 1ry3A19 LYS 11 HB3 0.00 0.16 0.10 -0.04 1.79 2.01 1ry3A19 LYS 11 HG2 0.00 -0.02 0.17 -0.04 1.46 1.57 1ry3A19 LYS 11 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1ry3A19 LYS 11 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1ry3A19 LYS 11 HD3 0.00 -0.02 0.10 -0.04 1.68 1.72 1ry3A19 LYS 11 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1ry3A19 LYS 11 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1ry3A19 THR 12 H 0.00 0.03 -0.90 -0.55 8.28 6.87 1ry3A19 THR 12 HA 0.00 0.08 0.60 -0.75 4.39 4.33 1ry3A19 THR 12 HB 0.00 0.13 -0.09 -0.04 4.32 4.32 1ry3A19 THR 12 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1ry3A19 LYS 13 H 0.01 0.09 0.11 -0.55 8.42 8.07 1ry3A19 LYS 13 HA 0.01 0.04 0.31 -0.75 4.32 3.92 1ry3A19 LYS 13 HB2 0.01 -0.15 0.15 -0.04 1.87 1.84 1ry3A19 LYS 13 HB3 0.01 0.02 0.13 -0.04 1.79 1.90 1ry3A19 LYS 13 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.37 1ry3A19 LYS 13 HG3 0.01 0.21 -0.08 -0.04 1.46 1.55 1ry3A19 LYS 13 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1ry3A19 LYS 13 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1ry3A19 LYS 13 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1ry3A19 LYS 13 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1ry3A19 CYS 14 H 0.02 0.03 0.03 -0.55 8.50 8.03 1ry3A19 CYS 14 HA 0.01 0.31 0.82 -0.75 4.58 4.97 1ry3A19 CYS 14 HB2 0.02 -0.01 0.09 -0.04 2.97 3.04 1ry3A19 CYS 14 HB3 0.02 -0.00 0.10 -0.04 2.97 3.05 1ry3A19 SER 15 H 0.03 0.19 0.09 -0.55 8.46 8.22 1ry3A19 SER 15 HA 0.03 0.11 0.74 -0.75 4.49 4.62 1ry3A19 SER 15 HB2 0.02 0.10 -0.21 -0.04 3.95 3.82 1ry3A19 SER 15 HB3 0.03 -0.06 0.03 -0.04 3.93 3.90 1ry3A19 VAL 16 H 0.07 0.16 0.13 -0.55 8.24 8.05 1ry3A19 VAL 16 HA 0.08 0.13 0.52 -0.75 4.13 4.11 1ry3A19 VAL 16 HB 0.21 -0.02 0.07 -0.04 2.12 2.35 1ry3A19 VAL 16 HG13 0.19 0.01 0.01 -0.04 0.97 1.14 1ry3A19 VAL 16 HG23 0.10 0.03 0.03 -0.04 0.95 1.07 1ry3A19 ASN 17 H 0.08 0.23 0.12 -0.55 8.53 8.42 1ry3A19 ASN 17 HA 0.09 0.15 0.75 -0.75 4.76 5.00 1ry3A19 ASN 17 HB2 0.03 0.11 0.19 -0.04 2.88 3.16 1ry3A19 ASN 17 HB3 0.05 -0.21 0.27 -0.04 2.79 2.85 1ry3A19 ASN 17 HD21 0.05 -0.11 0.07 -0.04 7.03 7.00 1ry3A19 ASN 17 HD22 0.05 0.07 0.03 -0.04 7.74 7.85 1ry3A19 TRP 18 H 0.28 0.30 -0.66 -0.55 7.97 7.34 1ry3A19 TRP 18 HA 0.07 0.14 0.36 -0.75 4.62 4.44 1ry3A19 TRP 18 HB2 -0.01 -0.03 0.01 -0.04 3.23 3.16 1ry3A19 TRP 18 HB3 -0.06 0.07 -0.06 -0.04 3.23 3.14 1ry3A19 TRP 18 HD1 0.02 -0.06 -0.02 -0.04 7.22 7.11 1ry3A19 TRP 18 HE1 0.03 0.03 -0.01 -0.04 10.20 10.20 1ry3A19 TRP 18 HE3 -0.24 -0.01 0.07 -0.04 7.59 7.37 1ry3A19 TRP 18 HZ2 0.05 0.02 -0.00 -0.04 7.44 7.47 1ry3A19 TRP 18 HZ3 0.12 0.02 0.02 -0.04 7.13 7.25 1ry3A19 TRP 18 HH2 0.12 0.03 0.00 -0.04 7.19 7.30 1ry3A19 GLY 19 H 0.17 -0.04 -0.44 -0.55 8.43 7.57 1ry3A19 GLY 19 HA2 0.11 0.29 0.87 -0.51 4.01 4.77 1ry3A19 GLY 19 HA3 0.10 0.09 0.25 -0.51 4.01 3.94 1ry3A19 GLN 20 H 0.10 0.05 0.04 -0.55 8.47 8.11 1ry3A19 GLN 20 HA 0.09 0.15 0.43 -0.75 4.36 4.28 1ry3A19 GLN 20 HB2 0.07 0.00 0.19 -0.04 2.15 2.38 1ry3A19 GLN 20 HB3 0.07 0.04 0.13 -0.04 2.02 2.21 1ry3A19 GLN 20 HG2 0.08 0.04 0.01 -0.04 2.40 2.49 1ry3A19 GLN 20 HG3 0.07 0.05 0.06 -0.04 2.39 2.53 1ry3A19 GLN 20 HE21 0.11 0.06 -0.24 -0.04 6.97 6.86 1ry3A19 GLN 20 HE22 0.12 0.05 -0.06 -0.04 7.69 7.76 1ry3A19 ALA 21 H 0.06 0.27 0.02 -0.55 8.40 8.21 1ry3A19 ALA 21 HA 0.02 0.05 0.44 -0.75 4.34 4.09 1ry3A19 ALA 21 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 1ry3A19 PHE 22 H 0.20 0.07 -1.53 -0.55 8.34 6.52 1ry3A19 PHE 22 HA -0.06 0.08 0.45 -0.75 4.62 4.34 1ry3A19 PHE 22 HB2 0.08 0.07 0.02 -0.04 3.15 3.29 1ry3A19 PHE 22 HB3 0.10 0.11 0.13 -0.04 3.06 3.36 1ry3A19 PHE 22 HD2 0.00 -0.01 0.00 -0.04 7.28 7.23 1ry3A19 PHE 22 HE2 0.22 -0.01 0.01 -0.04 7.38 7.56 1ry3A19 PHE 22 HZ 0.19 -0.00 0.01 -0.04 7.32 7.48 1ry3A19 GLN 23 H 0.18 0.53 0.02 -0.55 8.47 8.65 1ry3A19 GLN 23 HA 0.14 0.08 0.51 -0.75 4.36 4.33 1ry3A19 GLN 23 HB2 0.10 0.15 0.25 -0.04 2.15 2.61 1ry3A19 GLN 23 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 1ry3A19 GLN 23 HG2 0.04 -0.00 0.05 -0.04 2.40 2.45 1ry3A19 GLN 23 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.40 1ry3A19 GLN 23 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.84 1ry3A19 GLN 23 HE22 0.09 0.02 -0.02 -0.04 7.69 7.73 1ry3A19 GLU 24 H 0.04 0.14 -0.47 -0.55 8.60 7.76 1ry3A19 GLU 24 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1ry3A19 GLU 24 HB2 -0.02 0.11 0.23 -0.04 2.09 2.36 1ry3A19 GLU 24 HB3 -0.04 0.03 -0.01 -0.04 1.99 1.93 1ry3A19 GLU 24 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 1ry3A19 GLU 24 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1ry3A19 ARG 25 H -0.08 0.51 -0.11 -0.55 8.46 8.23 1ry3A19 ARG 25 HA -0.08 0.04 0.42 -0.75 4.34 3.96 1ry3A19 ARG 25 HB2 -0.25 0.14 0.14 -0.04 1.90 1.88 1ry3A19 ARG 25 HB3 -0.21 -0.01 0.02 -0.04 1.80 1.57 1ry3A19 ARG 25 HG2 -0.11 -0.06 0.03 -0.04 1.67 1.49 1ry3A19 ARG 25 HG3 -0.18 0.06 0.06 -0.04 1.67 1.57 1ry3A19 ARG 25 HD2 -0.13 -0.01 0.03 -0.04 3.22 3.06 1ry3A19 ARG 25 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.07 1ry3A19 TYR 26 H 0.01 0.24 -0.54 -0.55 8.29 7.46 1ry3A19 TYR 26 HA -0.11 0.05 0.44 -0.75 4.56 4.19 1ry3A19 TYR 26 HB2 -0.11 0.15 0.21 -0.04 3.06 3.26 1ry3A19 TYR 26 HB3 -0.04 0.05 0.05 -0.04 2.98 3.00 1ry3A19 TYR 26 HD2 -0.08 -0.00 0.00 -0.04 7.15 7.03 1ry3A19 TYR 26 HE2 -0.02 -0.00 -0.00 -0.04 6.85 6.78 1ry3A19 THR 27 H 0.09 0.53 -0.13 -0.55 8.28 8.22 1ry3A19 THR 27 HA 0.08 0.02 0.44 -0.75 4.39 4.18 1ry3A19 THR 27 HB 0.02 0.13 0.17 -0.04 4.32 4.60 1ry3A19 THR 27 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1ry3A19 ALA 28 H 0.01 0.40 -0.24 -0.55 8.40 8.02 1ry3A19 ALA 28 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1ry3A19 ALA 28 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1ry3A19 GLY 29 H -0.01 0.36 -0.40 -0.55 8.43 7.83 1ry3A19 GLY 29 HA2 -0.02 0.04 0.47 -0.51 4.01 3.99 1ry3A19 GLY 29 HA3 -0.06 0.09 0.33 -0.51 4.01 3.86 1ry3A19 ILE 30 H 0.10 0.53 -0.02 -0.55 8.25 8.30 1ry3A19 ILE 30 HA 0.35 0.03 0.40 -0.75 4.18 4.20 1ry3A19 ILE 30 HB 0.14 0.10 0.10 -0.04 1.89 2.19 1ry3A19 ILE 30 HG12 0.14 -0.04 0.05 -0.04 1.49 1.60 1ry3A19 ILE 30 HG13 0.20 0.33 0.15 -0.04 1.21 1.85 1ry3A19 ILE 30 HG23 0.29 -0.03 0.03 -0.04 0.93 1.18 1ry3A19 ILE 30 HD13 0.10 -0.02 -0.01 -0.04 0.88 0.92 1ry3A19 ASN 31 H 0.08 0.38 -0.45 -0.55 8.53 7.99 1ry3A19 ASN 31 HA 0.03 -0.01 0.40 -0.75 4.76 4.43 1ry3A19 ASN 31 HB2 0.03 0.18 0.19 -0.04 2.88 3.24 1ry3A19 ASN 31 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 1ry3A19 ASN 31 HD21 0.00 -0.07 0.06 -0.04 7.03 6.99 1ry3A19 ASN 31 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1ry3A19 SER 32 H 0.04 0.42 -0.01 -0.55 8.46 8.36 1ry3A19 SER 32 HA 0.01 -0.00 0.37 -0.75 4.49 4.11 1ry3A19 SER 32 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 1ry3A19 SER 32 HB3 0.04 0.07 0.00 -0.04 3.93 4.00 1ry3A19 PHE 33 H 0.18 0.39 -0.46 -0.55 8.34 7.89 1ry3A19 PHE 33 HA -0.01 0.03 0.40 -0.75 4.62 4.29 1ry3A19 PHE 33 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.14 1ry3A19 PHE 33 HB3 0.00 0.02 0.22 -0.04 3.06 3.27 1ry3A19 PHE 33 HD2 0.01 0.00 0.07 -0.04 7.28 7.32 1ry3A19 PHE 33 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1ry3A19 PHE 33 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1ry3A19 VAL 34 H -0.08 0.75 -0.07 -0.55 8.24 8.29 1ry3A19 VAL 34 HA -0.65 0.03 0.49 -0.75 4.13 3.24 1ry3A19 VAL 34 HB -0.09 0.07 0.32 -0.04 2.12 2.37 1ry3A19 VAL 34 HG13 -0.12 -0.06 -0.00 -0.04 0.97 0.74 1ry3A19 VAL 34 HG23 -0.06 -0.01 0.08 -0.04 0.95 0.92 1ry3A19 SER 35 H -0.09 0.46 0.10 -0.55 8.46 8.39 1ry3A19 SER 35 HA -0.07 -0.20 0.31 -0.75 4.49 3.77 1ry3A19 SER 35 HB2 -0.04 -0.08 -0.07 -0.04 3.95 3.73 1ry3A19 SER 35 HB3 -0.04 0.08 0.11 -0.04 3.93 4.03 1ry3A19 GLY 36 H -0.08 0.28 -0.90 -0.55 8.43 7.18 1ry3A19 GLY 36 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 1ry3A19 GLY 36 HA3 -0.03 0.08 0.29 -0.51 4.01 3.84 1ry3A19 VAL 37 H -0.18 0.44 0.02 -0.55 8.24 7.97 1ry3A19 VAL 37 HA -0.06 0.10 0.70 -0.75 4.13 4.13 1ry3A19 VAL 37 HB -0.28 -0.04 0.23 -0.04 2.12 2.00 1ry3A19 VAL 37 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.79 1ry3A19 VAL 37 HG23 -0.04 -0.03 0.03 -0.04 0.95 0.86 1ry3A19 ALA 38 H -0.20 0.72 0.25 -0.55 8.40 8.63 1ry3A19 ALA 38 HA -0.07 0.15 0.57 -0.75 4.34 4.23 1ry3A19 ALA 38 HB3 -0.12 -0.05 0.04 -0.04 1.41 1.23 1ry3A19 SER 39 H -0.09 0.04 -0.37 -0.55 8.46 7.49 1ry3A19 SER 39 HA -0.04 0.12 0.31 -0.75 4.49 4.13 1ry3A19 SER 39 HB2 -0.06 -0.06 0.10 -0.04 3.95 3.89 1ry3A19 SER 39 HB3 -0.04 -0.06 0.09 -0.04 3.93 3.89 1ry3A19 GLY 40 H -0.05 0.10 -1.21 -0.55 8.43 6.72 1ry3A19 GLY 40 HA2 -0.03 0.19 0.15 -0.51 4.01 3.81 1ry3A19 GLY 40 HA3 -0.03 -0.02 0.19 -0.51 4.01 3.65 1ry3A19 ALA 41 H -0.04 -0.08 -0.60 -0.55 8.40 7.13 1ry3A19 ALA 41 HA -0.02 -0.15 0.13 -0.75 4.34 3.54 1ry3A19 ALA 41 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 1ry3A19 GLY 42 H -0.02 0.42 -0.48 -0.55 8.43 7.80 1ry3A19 GLY 42 HA2 -0.01 -0.21 0.26 -0.51 4.01 3.54 1ry3A19 GLY 42 HA3 -0.01 0.25 0.76 -0.51 4.01 4.50 1ry3A19 SER 43 H -0.01 0.03 0.07 -0.55 8.46 8.01 1ry3A19 SER 43 HA -0.01 0.23 0.58 -0.75 4.49 4.54 1ry3A19 SER 43 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 1ry3A19 SER 43 HB3 -0.01 0.06 0.04 -0.04 3.93 3.97 1ry3A19 ILE 44 H -0.01 -0.05 -0.20 -0.55 8.25 7.45 1ry3A19 ILE 44 HA -0.01 0.18 0.45 -0.75 4.18 4.04 1ry3A19 ILE 44 HB -0.01 0.16 -0.14 -0.04 1.89 1.86 1ry3A19 ILE 44 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 1ry3A19 ILE 44 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.13 1ry3A19 ILE 44 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1ry3A19 ILE 44 HD13 -0.01 0.02 0.04 -0.04 0.88 0.90 1ry3A19 GLY 45 H -0.01 0.38 -0.03 -0.55 8.43 8.22 1ry3A19 GLY 45 HA2 -0.01 0.05 0.25 -0.51 4.01 3.80 1ry3A19 GLY 45 HA3 -0.01 0.03 0.66 -0.51 4.01 4.18 1ry3A19 ARG 46 H -0.01 0.09 0.04 -0.55 8.46 8.02 1ry3A19 ARG 46 HA -0.01 0.02 0.19 -0.75 4.34 3.79 1ry3A19 ARG 46 HB2 -0.01 -0.03 -0.50 -0.04 1.90 1.32 1ry3A19 ARG 46 HB3 -0.01 0.13 0.13 -0.04 1.80 2.01 1ry3A19 ARG 46 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1ry3A19 ARG 46 HG3 -0.01 -0.06 -0.13 -0.04 1.67 1.42 1ry3A19 ARG 46 HD2 -0.01 0.10 -0.13 -0.04 3.22 3.14 1ry3A19 ARG 46 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19