============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 20.412 -2.026 -11.416 -99.200 -91.000 TRP6 7 1.020 20.831 -1.600 -13.698 -99.200 -91.000 TYR 13 0.840 21.203 -0.109 -5.989 -99.200 -91.000 TYR 21 0.840 15.414 -4.106 -14.054 -99.200 -91.000 TYR 26 0.840 16.031 -9.246 -9.509 -99.200 -91.000 TRP 30 1.040 29.122 -9.316 -3.315 -99.200 -91.000 TRP6 30 1.020 30.202 -11.350 -2.801 -99.200 -91.000 TRP 31 1.040 31.334 -1.633 -4.548 -99.200 -91.000 TRP6 31 1.020 31.175 0.503 -3.560 -99.200 -91.000 TRP 43 1.040 21.827 -6.386 -8.107 -99.200 -91.000 TRP6 43 1.020 20.830 -5.211 -6.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A4 ALA 1 HA 0.00 -0.00 0.25 -0.75 4.34 3.83 2d49A4 ALA 1 HB3 0.00 -0.02 0.07 -0.04 1.41 1.41 2d49A4 THR 2 H 0.00 0.20 0.11 -0.55 8.28 8.04 2d49A4 THR 2 HA 0.01 0.15 0.92 -0.75 4.39 4.71 2d49A4 THR 2 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 2d49A4 THR 2 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2d49A4 CYS 3 H 0.01 0.26 -0.04 -0.55 8.50 8.19 2d49A4 CYS 3 HA 0.01 0.02 0.37 -0.75 4.58 4.23 2d49A4 CYS 3 HB2 -0.00 -0.06 -0.03 -0.04 2.97 2.84 2d49A4 CYS 3 HB3 0.00 0.01 -0.30 -0.04 2.97 2.64 2d49A4 ALA 4 H 0.02 0.12 -0.08 -0.55 8.40 7.91 2d49A4 ALA 4 HA 0.04 0.07 0.32 -0.75 4.34 4.02 2d49A4 ALA 4 HB3 0.05 0.11 -0.34 -0.04 1.41 1.19 2d49A4 THR 5 H 0.07 0.14 0.12 -0.55 8.28 8.05 2d49A4 THR 5 HA 0.04 0.03 0.41 -0.75 4.39 4.11 2d49A4 THR 5 HB 0.11 0.03 0.14 -0.04 4.32 4.55 2d49A4 THR 5 HG23 0.04 0.06 -0.05 -0.04 1.22 1.23 2d49A4 ALA 6 H 0.03 0.09 0.18 -0.55 8.40 8.16 2d49A4 ALA 6 HA 0.10 0.05 0.52 -0.75 4.34 4.26 2d49A4 ALA 6 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2d49A4 TRP 7 H 0.36 0.39 0.32 -0.55 7.97 8.49 2d49A4 TRP 7 HA -0.21 0.06 0.38 -0.75 4.62 4.10 2d49A4 TRP 7 HB2 -0.54 0.00 0.10 -0.04 3.23 2.75 2d49A4 TRP 7 HB3 -0.10 -0.04 0.12 -0.04 3.23 3.17 2d49A4 TRP 7 HD1 -0.78 0.01 -0.02 -0.04 7.22 6.40 2d49A4 TRP 7 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.17 2d49A4 TRP 7 HE3 0.03 0.01 -0.13 -0.04 7.59 7.45 2d49A4 TRP 7 HZ2 -0.01 -0.17 -0.14 -0.04 7.44 7.08 2d49A4 TRP 7 HZ3 -0.01 0.01 -0.08 -0.04 7.13 7.01 2d49A4 TRP 7 HH2 -0.03 0.02 -0.15 -0.04 7.19 6.98 2d49A4 SER 8 H -0.61 0.22 0.11 -0.55 8.46 7.63 2d49A4 SER 8 HA -0.59 0.12 0.87 -0.75 4.49 4.14 2d49A4 SER 8 HB2 -0.13 0.20 -0.14 -0.04 3.95 3.83 2d49A4 SER 8 HB3 -0.24 0.00 0.04 -0.04 3.93 3.69 2d49A4 SER 9 H -1.02 0.23 0.08 -0.55 8.46 7.20 2d49A4 SER 9 HA -0.61 0.07 0.42 -0.75 4.49 3.61 2d49A4 SER 9 HB2 -0.15 0.05 -0.04 -0.04 3.95 3.77 2d49A4 SER 9 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2d49A4 SER 10 H -0.33 0.02 -0.53 -0.55 8.46 7.07 2d49A4 SER 10 HA -0.11 0.17 0.67 -0.75 4.49 4.46 2d49A4 SER 10 HB2 -0.09 0.03 0.17 -0.04 3.95 4.01 2d49A4 SER 10 HB3 -0.11 -0.02 0.02 -0.04 3.93 3.78 2d49A4 SER 11 H -0.23 0.32 -0.66 -0.55 8.46 7.34 2d49A4 SER 11 HA -0.20 0.04 0.60 -0.75 4.49 4.17 2d49A4 SER 11 HB2 -0.22 0.02 -0.27 -0.04 3.95 3.44 2d49A4 SER 11 HB3 -0.37 0.01 0.01 -0.04 3.93 3.54 2d49A4 VAL 12 H -0.24 0.12 0.10 -0.55 8.24 7.67 2d49A4 VAL 12 HA -0.15 0.12 0.72 -0.75 4.13 4.06 2d49A4 VAL 12 HB -0.21 -0.07 0.09 -0.04 2.12 1.88 2d49A4 VAL 12 HG13 -0.42 -0.01 0.03 -0.04 0.97 0.52 2d49A4 VAL 12 HG23 -1.09 0.03 -0.08 -0.04 0.95 -0.23 2d49A4 TYR 13 H 0.06 0.40 0.31 -0.55 8.29 8.51 2d49A4 TYR 13 HA -0.06 0.17 0.84 -0.75 4.56 4.76 2d49A4 TYR 13 HB2 0.39 0.02 0.05 -0.04 3.06 3.49 2d49A4 TYR 13 HB3 0.18 -0.03 0.09 -0.04 2.98 3.17 2d49A4 TYR 13 HD2 0.32 -0.02 -0.02 -0.04 7.15 7.39 2d49A4 TYR 13 HE2 -0.04 -0.03 0.00 -0.04 6.85 6.74 2d49A4 THR 14 H 0.12 0.18 0.11 -0.55 8.28 8.14 2d49A4 THR 14 HA 0.04 0.21 0.17 -0.75 4.39 4.05 2d49A4 THR 14 HB 0.21 -0.15 0.05 -0.04 4.32 4.38 2d49A4 THR 14 HG23 -0.04 0.05 -0.28 -0.04 1.22 0.91 2d49A4 ASN 15 H 0.15 0.04 -0.09 -0.55 8.53 8.08 2d49A4 ASN 15 HA -0.03 0.01 -0.23 -0.75 4.76 3.75 2d49A4 ASN 15 HB2 0.12 0.14 0.11 -0.04 2.88 3.21 2d49A4 ASN 15 HB3 0.10 -0.07 0.11 -0.04 2.79 2.88 2d49A4 ASN 15 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.92 2d49A4 ASN 15 HD22 -0.06 0.29 0.14 -0.04 7.74 8.06 2d49A4 GLY 16 H -0.05 0.36 0.05 -0.55 8.43 8.25 2d49A4 GLY 16 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2d49A4 GLY 16 HA3 0.04 0.14 0.73 -0.51 4.01 4.41 2d49A4 GLY 17 H 0.04 0.54 -0.29 -0.55 8.43 8.17 2d49A4 GLY 17 HA2 0.22 0.00 0.41 -0.51 4.01 4.13 2d49A4 GLY 17 HA3 0.29 -0.07 0.34 -0.51 4.01 4.07 2d49A4 THR 18 H 0.22 0.12 0.29 -0.55 8.28 8.36 2d49A4 THR 18 HA 0.28 0.29 1.12 -0.75 4.39 5.33 2d49A4 THR 18 HB 0.10 -0.09 0.05 -0.04 4.32 4.34 2d49A4 THR 18 HG23 0.09 0.00 -0.03 -0.04 1.22 1.25 2d49A4 VAL 19 H 0.12 0.62 0.33 -0.55 8.24 8.76 2d49A4 VAL 19 HA 0.02 0.20 0.48 -0.75 4.13 4.08 2d49A4 VAL 19 HB -0.11 -0.01 0.08 -0.04 2.12 2.03 2d49A4 VAL 19 HG13 -0.47 -0.03 -0.34 -0.04 0.97 0.10 2d49A4 VAL 19 HG23 -0.79 -0.04 -0.14 -0.04 0.95 -0.06 2d49A4 SER 20 H 0.05 0.32 -0.14 -0.55 8.46 8.14 2d49A4 SER 20 HA 0.06 0.25 1.09 -0.75 4.49 5.14 2d49A4 SER 20 HB2 0.02 0.07 -0.19 -0.04 3.95 3.81 2d49A4 SER 20 HB3 0.04 -0.07 -0.09 -0.04 3.93 3.77 2d49A4 TYR 21 H 0.11 0.78 0.18 -0.55 8.29 8.81 2d49A4 TYR 21 HA 0.04 0.02 0.49 -0.75 4.56 4.35 2d49A4 TYR 21 HB2 0.04 0.01 -0.52 -0.04 3.06 2.56 2d49A4 TYR 21 HB3 0.18 0.04 -0.17 -0.04 2.98 2.99 2d49A4 TYR 21 HD2 0.01 0.03 0.11 -0.04 7.15 7.26 2d49A4 TYR 21 HE2 0.15 0.04 0.02 -0.04 6.85 7.03 2d49A4 ASN 22 H -0.21 0.20 0.15 -0.55 8.53 8.13 2d49A4 ASN 22 HA -0.02 0.07 0.35 -0.75 4.76 4.40 2d49A4 ASN 22 HB2 0.24 -0.03 -0.35 -0.04 2.88 2.69 2d49A4 ASN 22 HB3 0.09 0.08 0.20 -0.04 2.79 3.12 2d49A4 ASN 22 HD21 0.13 0.01 -0.04 -0.04 7.03 7.09 2d49A4 ASN 22 HD22 0.06 0.01 0.01 -0.04 7.74 7.78 2d49A4 GLY 23 H -0.03 -0.01 -0.39 -0.55 8.43 7.45 2d49A4 GLY 23 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2d49A4 GLY 23 HA3 -0.02 0.17 0.62 -0.51 4.01 4.27 2d49A4 ARG 24 H -0.00 0.37 -0.43 -0.55 8.46 7.84 2d49A4 ARG 24 HA -0.07 -0.06 1.06 -0.75 4.34 4.52 2d49A4 ARG 24 HB2 -0.21 0.07 0.03 -0.04 1.90 1.75 2d49A4 ARG 24 HB3 -0.21 0.13 0.30 -0.04 1.80 1.98 2d49A4 ARG 24 HG2 -0.09 0.00 0.02 -0.04 1.67 1.56 2d49A4 ARG 24 HG3 -0.06 0.01 -0.18 -0.04 1.67 1.40 2d49A4 ARG 24 HD2 -0.01 0.01 -0.21 -0.04 3.22 2.96 2d49A4 ARG 24 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2d49A4 ASN 25 H -0.17 0.60 0.11 -0.55 8.53 8.53 2d49A4 ASN 25 HA -0.03 0.25 1.12 -0.75 4.76 5.34 2d49A4 ASN 25 HB2 -0.05 -0.07 -0.30 -0.04 2.88 2.42 2d49A4 ASN 25 HB3 0.00 0.07 -0.13 -0.04 2.79 2.69 2d49A4 ASN 25 HD21 -0.01 0.00 -0.20 -0.04 7.03 6.79 2d49A4 ASN 25 HD22 -0.00 -0.01 -0.14 -0.04 7.74 7.55 2d49A4 TYR 26 H 0.08 0.49 0.02 -0.55 8.29 8.32 2d49A4 TYR 26 HA 0.10 0.23 0.81 -0.75 4.56 4.94 2d49A4 TYR 26 HB2 -0.32 -0.03 -0.16 -0.04 3.06 2.51 2d49A4 TYR 26 HB3 0.18 -0.03 -0.23 -0.04 2.98 2.87 2d49A4 TYR 26 HD2 0.00 -0.04 -0.51 -0.04 7.15 6.57 2d49A4 TYR 26 HE2 0.01 0.04 -0.20 -0.04 6.85 6.66 2d49A4 THR 27 H 0.35 0.74 0.29 -0.55 8.28 9.11 2d49A4 THR 27 HA 0.42 0.33 1.14 -0.75 4.39 5.53 2d49A4 THR 27 HB 0.07 0.01 0.14 -0.04 4.32 4.49 2d49A4 THR 27 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2d49A4 ALA 28 H -0.38 0.53 0.20 -0.55 8.40 8.20 2d49A4 ALA 28 HA -0.83 0.36 0.63 -0.75 4.34 3.74 2d49A4 ALA 28 HB3 -1.16 -0.00 -0.04 -0.04 1.41 0.16 2d49A4 LYS 29 H -0.52 0.16 0.22 -0.55 8.42 7.73 2d49A4 LYS 29 HA -0.27 0.19 0.94 -0.75 4.32 4.42 2d49A4 LYS 29 HB2 -0.63 0.14 0.07 -0.04 1.87 1.41 2d49A4 LYS 29 HB3 -1.23 -0.04 -0.03 -0.04 1.79 0.45 2d49A4 LYS 29 HG2 -0.51 -0.02 0.01 -0.04 1.46 0.90 2d49A4 LYS 29 HG3 -0.32 -0.04 0.12 -0.04 1.46 1.17 2d49A4 LYS 29 HD2 -0.20 0.03 -0.00 -0.04 1.69 1.48 2d49A4 LYS 29 HD3 -0.27 0.09 -0.09 -0.04 1.68 1.37 2d49A4 LYS 29 HE2 -0.16 0.02 -0.03 -0.04 2.99 2.79 2d49A4 LYS 29 HE3 -0.22 -0.04 -0.01 -0.04 2.99 2.68 2d49A4 TRP 30 H -0.17 0.13 0.08 -0.55 7.97 7.46 2d49A4 TRP 30 HA 0.01 -0.00 0.52 -0.75 4.62 4.39 2d49A4 TRP 30 HB2 0.07 -0.10 0.19 -0.04 3.23 3.35 2d49A4 TRP 30 HB3 0.01 0.17 0.03 -0.04 3.23 3.40 2d49A4 TRP 30 HD1 -0.06 0.02 -0.34 -0.04 7.22 6.80 2d49A4 TRP 30 HE1 -0.05 -0.05 -0.06 -0.04 10.20 10.00 2d49A4 TRP 30 HE3 0.00 0.02 -0.04 -0.04 7.59 7.53 2d49A4 TRP 30 HZ2 -0.01 -0.03 -0.06 -0.04 7.44 7.29 2d49A4 TRP 30 HZ3 -0.00 0.01 -0.03 -0.04 7.13 7.07 2d49A4 TRP 30 HH2 -0.01 -0.00 -0.04 -0.04 7.19 7.11 2d49A4 TRP 31 H 0.44 0.12 0.18 -0.55 7.97 8.16 2d49A4 TRP 31 HA 0.09 0.18 0.61 -0.75 4.62 4.75 2d49A4 TRP 31 HB2 0.02 -0.02 0.16 -0.04 3.23 3.36 2d49A4 TRP 31 HB3 -0.06 -0.02 0.14 -0.04 3.23 3.26 2d49A4 TRP 31 HD1 -0.03 -0.05 -0.39 -0.04 7.22 6.71 2d49A4 TRP 31 HE1 0.01 -0.04 -0.13 -0.04 10.20 10.01 2d49A4 TRP 31 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.52 2d49A4 TRP 31 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 2d49A4 TRP 31 HZ3 0.01 0.00 -0.04 -0.04 7.13 7.06 2d49A4 TRP 31 HH2 0.00 0.00 -0.03 -0.04 7.19 7.12 2d49A4 THR 32 H -0.43 0.78 0.39 -0.55 8.28 8.47 2d49A4 THR 32 HA 0.14 0.03 0.69 -0.75 4.39 4.49 2d49A4 THR 32 HB 0.10 0.05 -0.22 -0.04 4.32 4.21 2d49A4 THR 32 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 2d49A4 GLN 33 H 0.14 0.10 0.08 -0.55 8.47 8.24 2d49A4 GLN 33 HA 0.02 0.13 0.68 -0.75 4.36 4.43 2d49A4 GLN 33 HB2 0.17 -0.01 0.08 -0.04 2.15 2.35 2d49A4 GLN 33 HB3 0.14 0.09 0.04 -0.04 2.02 2.25 2d49A4 GLN 33 HG2 0.16 0.01 -0.00 -0.04 2.40 2.52 2d49A4 GLN 33 HG3 0.19 0.02 0.02 -0.04 2.39 2.58 2d49A4 GLN 33 HE21 0.07 0.04 0.04 -0.04 6.97 7.08 2d49A4 GLN 33 HE22 0.10 0.01 0.03 -0.04 7.69 7.79 2d49A4 ASN 34 H 0.13 0.11 0.11 -0.55 8.53 8.34 2d49A4 ASN 34 HA 0.47 0.05 0.38 -0.75 4.76 4.91 2d49A4 ASN 34 HB2 0.27 -0.07 0.10 -0.04 2.88 3.14 2d49A4 ASN 34 HB3 0.08 0.31 0.27 -0.04 2.79 3.42 2d49A4 ASN 34 HD21 0.18 -0.02 0.01 -0.04 7.03 7.16 2d49A4 ASN 34 HD22 0.11 -0.01 0.05 -0.04 7.74 7.85 2d49A4 GLU 35 H 0.66 0.24 0.24 -0.55 8.60 9.19 2d49A4 GLU 35 HA 0.08 0.09 0.71 -0.75 4.29 4.41 2d49A4 GLU 35 HB2 0.23 0.08 -0.06 -0.04 2.09 2.29 2d49A4 GLU 35 HB3 0.05 -0.03 -0.10 -0.04 1.99 1.87 2d49A4 GLU 35 HG2 0.10 0.05 0.01 -0.04 2.34 2.45 2d49A4 GLU 35 HG3 0.16 0.01 -0.52 -0.04 2.34 1.94 2d49A4 ARG 36 H -0.21 0.13 0.07 -0.55 8.46 7.90 2d49A4 ARG 36 HA -1.17 0.10 0.43 -0.75 4.34 2.94 2d49A4 ARG 36 HB2 -0.24 -0.03 0.16 -0.04 1.90 1.75 2d49A4 ARG 36 HB3 -0.35 0.01 -0.00 -0.04 1.80 1.42 2d49A4 ARG 36 HG2 -0.45 0.05 0.03 -0.04 1.67 1.25 2d49A4 ARG 36 HG3 -0.30 -0.03 0.01 -0.04 1.67 1.31 2d49A4 ARG 36 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.08 2d49A4 ARG 36 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.03 2d49A4 PRO 37 HA -0.45 0.02 0.39 -0.51 4.44 3.89 2d49A4 PRO 37 HB2 -1.62 0.02 -0.16 -0.04 2.28 0.49 2d49A4 PRO 37 HB3 -1.93 0.06 0.01 -0.04 2.02 0.11 2d49A4 PRO 37 HG2 -1.56 0.00 0.03 -0.04 2.03 0.47 2d49A4 PRO 37 HG3 -1.61 0.03 0.03 -0.04 2.03 0.44 2d49A4 PRO 37 HD2 -1.70 0.02 0.22 -0.04 3.68 2.19 2d49A4 PRO 37 HD3 -2.62 0.35 0.29 -0.04 3.65 1.64 2d49A4 GLY 38 H -0.29 0.24 0.08 -0.55 8.43 7.92 2d49A4 GLY 38 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 2d49A4 GLY 38 HA3 -0.29 0.14 0.59 -0.51 4.01 3.95 2d49A4 THR 39 H -0.25 0.25 -0.78 -0.55 8.28 6.96 2d49A4 THR 39 HA -0.05 0.12 0.51 -0.75 4.39 4.21 2d49A4 THR 39 HB -0.14 0.08 -0.02 -0.04 4.32 4.20 2d49A4 THR 39 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 2d49A4 SER 40 H -0.07 0.08 -0.11 -0.55 8.46 7.81 2d49A4 SER 40 HA 0.01 0.23 0.92 -0.75 4.49 4.89 2d49A4 SER 40 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.00 2d49A4 SER 40 HB3 0.05 -0.18 -0.05 -0.04 3.93 3.71 2d49A4 ASP 41 H 0.03 0.18 0.10 -0.55 8.40 8.16 2d49A4 ASP 41 HA 0.00 0.16 0.26 -0.75 4.63 4.30 2d49A4 ASP 41 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 2d49A4 ASP 41 HB3 -0.02 0.03 -0.08 -0.04 2.70 2.60 2d49A4 VAL 42 H 0.04 -0.05 -0.56 -0.55 8.24 7.12 2d49A4 VAL 42 HA -0.11 0.01 0.28 -0.75 4.13 3.57 2d49A4 VAL 42 HB 0.02 -0.03 -0.06 -0.04 2.12 2.01 2d49A4 VAL 42 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.56 2d49A4 VAL 42 HG23 0.20 -0.00 -0.03 -0.04 0.95 1.08 2d49A4 TRP 43 H 0.09 0.20 -0.26 -0.55 7.97 7.46 2d49A4 TRP 43 HA -0.04 0.22 0.67 -0.75 4.62 4.71 2d49A4 TRP 43 HB2 -0.31 -0.24 0.12 -0.04 3.23 2.77 2d49A4 TRP 43 HB3 -0.21 -0.00 -0.15 -0.04 3.23 2.83 2d49A4 TRP 43 HD1 -0.22 -0.02 -0.22 -0.04 7.22 6.72 2d49A4 TRP 43 HE1 0.06 0.07 -0.11 -0.04 10.20 10.18 2d49A4 TRP 43 HE3 0.03 -0.10 -0.65 -0.04 7.59 6.83 2d49A4 TRP 43 HZ2 -0.19 0.01 -0.09 -0.04 7.44 7.13 2d49A4 TRP 43 HZ3 -0.08 0.33 -0.09 -0.04 7.13 7.25 2d49A4 TRP 43 HH2 -0.56 -0.02 -0.27 -0.04 7.19 6.30 2d49A4 ALA 44 H 0.27 0.45 0.14 -0.55 8.40 8.70 2d49A4 ALA 44 HA 0.22 0.14 0.91 -0.75 4.34 4.85 2d49A4 ALA 44 HB3 0.02 0.05 -0.03 -0.04 1.41 1.41 2d49A4 ASP 45 H 0.07 0.15 0.14 -0.55 8.40 8.22 2d49A4 ASP 45 HA -0.36 0.22 0.61 -0.75 4.63 4.34 2d49A4 ASP 45 HB2 -0.19 -0.02 0.17 -0.04 2.71 2.63 2d49A4 ASP 45 HB3 -0.09 -0.00 0.20 -0.04 2.70 2.76 2d49A4 LYS 46 H -0.08 0.67 0.41 -0.55 8.42 8.86 2d49A4 LYS 46 HA -0.02 0.18 0.88 -0.75 4.32 4.61 2d49A4 LYS 46 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 2d49A4 LYS 46 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.71 2d49A4 LYS 46 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2d49A4 LYS 46 HG3 -0.00 -0.02 0.18 -0.04 1.46 1.57 2d49A4 LYS 46 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2d49A4 LYS 46 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 2d49A4 LYS 46 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2d49A4 LYS 46 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 2d49A4 GLY 47 H -0.09 0.16 -0.04 -0.55 8.43 7.92 2d49A4 GLY 47 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 2d49A4 GLY 47 HA3 -0.03 0.19 0.76 -0.51 4.01 4.43 2d49A4 ALA 48 H -0.03 0.21 0.19 -0.55 8.40 8.22 2d49A4 ALA 48 HA -0.06 0.07 1.09 -0.75 4.34 4.69 2d49A4 ALA 48 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2d49A4 CYS 49 H -0.03 0.64 0.40 -0.55 8.50 8.96 2d49A4 CYS 49 HA -0.01 0.18 0.90 -0.75 4.58 4.90 2d49A4 CYS 49 HB2 -0.01 0.02 -0.32 -0.04 2.97 2.62 2d49A4 CYS 49 HB3 -0.02 -0.01 -0.38 -0.04 2.97 2.51 2d49A4 GLY 50 H -0.01 0.50 0.15 -0.55 8.43 8.53 2d49A4 GLY 50 HA2 -0.01 0.18 0.95 -0.51 4.01 4.62 2d49A4 GLY 50 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 2d49A4 THR 51 H -0.01 0.22 -0.00 -0.55 8.28 7.93 2d49A4 THR 51 HA -0.01 0.19 0.85 -0.75 4.39 4.68 2d49A4 THR 51 HB -0.00 0.01 -0.20 -0.04 4.32 4.08 2d49A4 THR 51 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2d49A4 GLY 52 H -0.01 0.13 0.12 -0.55 8.43 8.13 2d49A4 GLY 52 HA2 -0.01 0.11 0.64 -0.51 4.01 4.24 2d49A4 GLY 52 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 2d49A4 SER 53 H -0.01 0.09 0.07 -0.55 8.46 8.06 2d49A4 SER 53 HA -0.01 0.25 0.67 -0.75 4.49 4.64 2d49A4 SER 53 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 2d49A4 SER 53 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96