============================================================================= 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 20.606 -2.111 -11.496 -99.200 -91.000 TRP6 7 1.020 21.072 -1.726 -13.777 -99.200 -91.000 TYR 13 0.840 21.146 -0.084 -6.139 -99.200 -91.000 TYR 21 0.840 15.576 -4.157 -14.169 -99.200 -91.000 TYR 26 0.840 15.999 -9.343 -9.570 -99.200 -91.000 TRP 30 1.040 28.906 -9.317 -3.011 -99.200 -91.000 TRP6 30 1.020 29.936 -11.346 -2.389 -99.200 -91.000 TRP 31 1.040 31.333 -1.835 -4.480 -99.200 -91.000 TRP6 31 1.020 31.036 0.400 -3.784 -99.200 -91.000 TRP 43 1.040 21.814 -6.476 -8.283 -99.200 -91.000 TRP6 43 1.020 20.838 -5.253 -6.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A9 ALA 1 HA -0.00 -0.02 0.15 -0.75 4.34 3.72 2d49A9 ALA 1 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.33 2d49A9 THR 2 H -0.00 0.15 0.06 -0.55 8.28 7.93 2d49A9 THR 2 HA 0.00 0.12 0.83 -0.75 4.39 4.58 2d49A9 THR 2 HB -0.00 0.02 0.03 -0.04 4.32 4.32 2d49A9 THR 2 HG23 0.00 0.00 -0.02 -0.04 1.22 1.17 2d49A9 CYS 3 H 0.01 0.22 0.05 -0.55 8.50 8.23 2d49A9 CYS 3 HA -0.01 -0.00 0.40 -0.75 4.58 4.22 2d49A9 CYS 3 HB2 -0.01 -0.02 0.13 -0.04 2.97 3.03 2d49A9 CYS 3 HB3 -0.00 0.04 -0.18 -0.04 2.97 2.78 2d49A9 ALA 4 H 0.01 0.11 -0.07 -0.55 8.40 7.90 2d49A9 ALA 4 HA 0.04 0.08 0.39 -0.75 4.34 4.09 2d49A9 ALA 4 HB3 0.04 0.12 -0.37 -0.04 1.41 1.16 2d49A9 THR 5 H 0.06 0.14 0.13 -0.55 8.28 8.06 2d49A9 THR 5 HA 0.03 0.02 0.41 -0.75 4.39 4.10 2d49A9 THR 5 HB 0.06 -0.01 0.14 -0.04 4.32 4.47 2d49A9 THR 5 HG23 0.15 0.02 0.07 -0.04 1.22 1.42 2d49A9 ALA 6 H 0.03 0.09 0.19 -0.55 8.40 8.15 2d49A9 ALA 6 HA 0.08 0.06 0.54 -0.75 4.34 4.27 2d49A9 ALA 6 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 2d49A9 TRP 7 H 0.38 0.37 0.33 -0.55 7.97 8.49 2d49A9 TRP 7 HA -0.16 0.07 0.38 -0.75 4.62 4.16 2d49A9 TRP 7 HB2 -0.49 0.00 0.12 -0.04 3.23 2.82 2d49A9 TRP 7 HB3 -0.01 -0.04 0.12 -0.04 3.23 3.26 2d49A9 TRP 7 HD1 -0.61 0.02 -0.00 -0.04 7.22 6.59 2d49A9 TRP 7 HE1 0.16 -0.03 -0.02 -0.04 10.20 10.28 2d49A9 TRP 7 HE3 0.09 0.01 -0.12 -0.04 7.59 7.52 2d49A9 TRP 7 HZ2 0.02 -0.18 -0.12 -0.04 7.44 7.12 2d49A9 TRP 7 HZ3 0.02 0.01 -0.07 -0.04 7.13 7.04 2d49A9 TRP 7 HH2 -0.01 0.01 -0.15 -0.04 7.19 7.00 2d49A9 SER 8 H -0.58 0.23 0.11 -0.55 8.46 7.67 2d49A9 SER 8 HA -0.57 0.12 0.87 -0.75 4.49 4.15 2d49A9 SER 8 HB2 -0.25 0.00 0.04 -0.04 3.95 3.70 2d49A9 SER 8 HB3 -0.22 -0.03 0.01 -0.04 3.93 3.64 2d49A9 SER 9 H -1.08 0.23 0.07 -0.55 8.46 7.14 2d49A9 SER 9 HA -0.62 0.06 0.41 -0.75 4.49 3.59 2d49A9 SER 9 HB2 -0.12 0.05 -0.04 -0.04 3.95 3.79 2d49A9 SER 9 HB3 0.07 0.01 0.05 -0.04 3.93 4.02 2d49A9 SER 10 H -0.34 0.02 -0.54 -0.55 8.46 7.06 2d49A9 SER 10 HA -0.11 0.17 0.67 -0.75 4.49 4.46 2d49A9 SER 10 HB2 -0.12 0.04 0.06 -0.04 3.95 3.89 2d49A9 SER 10 HB3 -0.08 0.02 0.13 -0.04 3.93 3.96 2d49A9 SER 11 H -0.24 0.31 -0.68 -0.55 8.46 7.31 2d49A9 SER 11 HA -0.19 0.02 0.56 -0.75 4.49 4.13 2d49A9 SER 11 HB2 -0.22 -0.06 -0.37 -0.04 3.95 3.26 2d49A9 SER 11 HB3 -0.44 0.01 -0.01 -0.04 3.93 3.45 2d49A9 VAL 12 H -0.22 0.10 0.10 -0.55 8.24 7.66 2d49A9 VAL 12 HA -0.16 0.09 0.65 -0.75 4.13 3.95 2d49A9 VAL 12 HB -0.92 0.13 0.03 -0.04 2.12 1.31 2d49A9 VAL 12 HG13 -0.11 -0.04 0.05 -0.04 0.97 0.82 2d49A9 VAL 12 HG23 -0.44 -0.02 0.06 -0.04 0.95 0.52 2d49A9 TYR 13 H 0.04 0.35 0.31 -0.55 8.29 8.44 2d49A9 TYR 13 HA -0.04 0.17 0.83 -0.75 4.56 4.77 2d49A9 TYR 13 HB2 0.34 0.00 0.07 -0.04 3.06 3.44 2d49A9 TYR 13 HB3 0.15 -0.00 0.12 -0.04 2.98 3.21 2d49A9 TYR 13 HD2 0.34 -0.04 -0.01 -0.04 7.15 7.40 2d49A9 TYR 13 HE2 -0.03 -0.09 0.00 -0.04 6.85 6.69 2d49A9 THR 14 H 0.15 0.18 0.12 -0.55 8.28 8.19 2d49A9 THR 14 HA 0.06 0.20 0.18 -0.75 4.39 4.07 2d49A9 THR 14 HB 0.23 -0.15 0.05 -0.04 4.32 4.41 2d49A9 THR 14 HG23 0.13 -0.00 -0.32 -0.04 1.22 0.98 2d49A9 ASN 15 H 0.16 0.05 -0.10 -0.55 8.53 8.09 2d49A9 ASN 15 HA -0.02 0.01 -0.23 -0.75 4.76 3.77 2d49A9 ASN 15 HB2 0.12 0.15 0.09 -0.04 2.88 3.20 2d49A9 ASN 15 HB3 0.10 -0.07 0.11 -0.04 2.79 2.89 2d49A9 ASN 15 HD21 0.06 -0.07 -0.00 -0.04 7.03 6.98 2d49A9 ASN 15 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 2d49A9 GLY 16 H -0.03 0.36 -0.00 -0.55 8.43 8.21 2d49A9 GLY 16 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 2d49A9 GLY 16 HA3 0.05 0.15 0.74 -0.51 4.01 4.44 2d49A9 GLY 17 H 0.09 0.39 -0.51 -0.55 8.43 7.85 2d49A9 GLY 17 HA2 0.23 0.00 0.38 -0.51 4.01 4.11 2d49A9 GLY 17 HA3 0.33 -0.09 0.35 -0.51 4.01 4.10 2d49A9 THR 18 H 0.18 0.10 0.34 -0.55 8.28 8.34 2d49A9 THR 18 HA 0.26 0.20 0.95 -0.75 4.39 5.04 2d49A9 THR 18 HB 0.09 -0.09 0.07 -0.04 4.32 4.35 2d49A9 THR 18 HG23 0.08 -0.00 -0.07 -0.04 1.22 1.19 2d49A9 VAL 19 H 0.09 0.58 0.31 -0.55 8.24 8.67 2d49A9 VAL 19 HA 0.01 0.21 0.50 -0.75 4.13 4.10 2d49A9 VAL 19 HB -0.12 -0.02 0.08 -0.04 2.12 2.03 2d49A9 VAL 19 HG13 -0.52 -0.02 -0.35 -0.04 0.97 0.04 2d49A9 VAL 19 HG23 -0.78 -0.04 -0.09 -0.04 0.95 -0.00 2d49A9 SER 20 H 0.03 0.31 -0.13 -0.55 8.46 8.12 2d49A9 SER 20 HA -0.02 0.24 1.11 -0.75 4.49 5.06 2d49A9 SER 20 HB2 -0.01 0.08 -0.15 -0.04 3.95 3.84 2d49A9 SER 20 HB3 0.01 -0.08 -0.06 -0.04 3.93 3.76 2d49A9 TYR 21 H -0.01 0.78 0.19 -0.55 8.29 8.70 2d49A9 TYR 21 HA 0.01 0.02 0.48 -0.75 4.56 4.32 2d49A9 TYR 21 HB2 0.08 -0.00 -0.52 -0.04 3.06 2.58 2d49A9 TYR 21 HB3 0.23 0.04 -0.18 -0.04 2.98 3.03 2d49A9 TYR 21 HD2 0.05 0.03 0.11 -0.04 7.15 7.30 2d49A9 TYR 21 HE2 0.19 0.04 0.03 -0.04 6.85 7.07 2d49A9 ASN 22 H -0.19 0.20 0.15 -0.55 8.53 8.14 2d49A9 ASN 22 HA -0.02 0.07 0.35 -0.75 4.76 4.40 2d49A9 ASN 22 HB2 0.20 -0.03 -0.37 -0.04 2.88 2.64 2d49A9 ASN 22 HB3 0.04 0.07 0.21 -0.04 2.79 3.06 2d49A9 ASN 22 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.11 2d49A9 ASN 22 HD22 0.06 0.01 0.01 -0.04 7.74 7.79 2d49A9 GLY 23 H -0.07 -0.01 -0.39 -0.55 8.43 7.41 2d49A9 GLY 23 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 2d49A9 GLY 23 HA3 -0.04 0.17 0.61 -0.51 4.01 4.23 2d49A9 ARG 24 H -0.09 0.37 -0.45 -0.55 8.46 7.74 2d49A9 ARG 24 HA -0.11 -0.05 1.06 -0.75 4.34 4.48 2d49A9 ARG 24 HB2 -0.33 0.07 0.03 -0.04 1.90 1.63 2d49A9 ARG 24 HB3 -0.24 0.13 0.30 -0.04 1.80 1.94 2d49A9 ARG 24 HG2 -0.11 0.01 0.03 -0.04 1.67 1.56 2d49A9 ARG 24 HG3 -0.08 0.01 -0.23 -0.04 1.67 1.32 2d49A9 ARG 24 HD2 -0.05 0.05 -0.02 -0.04 3.22 3.16 2d49A9 ARG 24 HD3 -0.08 0.04 -0.07 -0.04 3.22 3.06 2d49A9 ASN 25 H -0.20 0.57 0.09 -0.55 8.53 8.45 2d49A9 ASN 25 HA -0.10 0.25 1.12 -0.75 4.76 5.28 2d49A9 ASN 25 HB2 -0.06 -0.07 -0.27 -0.04 2.88 2.44 2d49A9 ASN 25 HB3 -0.02 0.05 -0.13 -0.04 2.79 2.65 2d49A9 ASN 25 HD21 -0.02 -0.01 -0.20 -0.04 7.03 6.75 2d49A9 ASN 25 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.59 2d49A9 TYR 26 H -0.02 0.46 -0.02 -0.55 8.29 8.16 2d49A9 TYR 26 HA 0.08 0.17 0.74 -0.75 4.56 4.80 2d49A9 TYR 26 HB2 -0.36 -0.02 -0.14 -0.04 3.06 2.51 2d49A9 TYR 26 HB3 0.10 -0.03 -0.24 -0.04 2.98 2.77 2d49A9 TYR 26 HD2 -0.07 -0.03 -0.50 -0.04 7.15 6.52 2d49A9 TYR 26 HE2 -0.02 0.02 -0.18 -0.04 6.85 6.62 2d49A9 THR 27 H 0.33 0.81 0.26 -0.55 8.28 9.13 2d49A9 THR 27 HA 0.39 0.21 1.02 -0.75 4.39 5.26 2d49A9 THR 27 HB 0.09 0.05 0.15 -0.04 4.32 4.56 2d49A9 THR 27 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13 2d49A9 ALA 28 H -0.10 0.48 0.12 -0.55 8.40 8.36 2d49A9 ALA 28 HA -0.75 0.32 0.56 -0.75 4.34 3.72 2d49A9 ALA 28 HB3 -1.13 0.01 -0.02 -0.04 1.41 0.23 2d49A9 LYS 29 H -0.51 0.14 0.21 -0.55 8.42 7.71 2d49A9 LYS 29 HA -0.26 0.19 0.93 -0.75 4.32 4.43 2d49A9 LYS 29 HB2 -0.52 0.13 0.02 -0.04 1.87 1.45 2d49A9 LYS 29 HB3 -1.25 -0.04 0.04 -0.04 1.79 0.50 2d49A9 LYS 29 HG2 -0.70 -0.01 -0.00 -0.04 1.46 0.71 2d49A9 LYS 29 HG3 -0.50 -0.05 0.05 -0.04 1.46 0.91 2d49A9 LYS 29 HD2 -0.20 -0.02 0.11 -0.04 1.69 1.54 2d49A9 LYS 29 HD3 -0.25 0.08 0.01 -0.04 1.68 1.47 2d49A9 LYS 29 HE2 -0.23 -0.03 0.01 -0.04 2.99 2.70 2d49A9 LYS 29 HE3 -0.13 -0.02 0.02 -0.04 2.99 2.83 2d49A9 TRP 30 H -0.18 0.13 0.08 -0.55 7.97 7.45 2d49A9 TRP 30 HA 0.01 0.00 0.51 -0.75 4.62 4.39 2d49A9 TRP 30 HB2 0.07 -0.10 0.19 -0.04 3.23 3.34 2d49A9 TRP 30 HB3 0.01 0.18 0.02 -0.04 3.23 3.39 2d49A9 TRP 30 HD1 -0.08 0.02 -0.35 -0.04 7.22 6.77 2d49A9 TRP 30 HE1 -0.06 -0.06 -0.07 -0.04 10.20 9.97 2d49A9 TRP 30 HE3 -0.00 0.02 -0.04 -0.04 7.59 7.53 2d49A9 TRP 30 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 2d49A9 TRP 30 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2d49A9 TRP 30 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 2d49A9 TRP 31 H 0.43 0.12 0.18 -0.55 7.97 8.15 2d49A9 TRP 31 HA 0.08 0.18 0.61 -0.75 4.62 4.74 2d49A9 TRP 31 HB2 0.02 -0.01 0.16 -0.04 3.23 3.35 2d49A9 TRP 31 HB3 -0.06 -0.02 0.16 -0.04 3.23 3.26 2d49A9 TRP 31 HD1 -0.05 -0.05 -0.33 -0.04 7.22 6.76 2d49A9 TRP 31 HE1 0.00 -0.04 -0.13 -0.04 10.20 10.00 2d49A9 TRP 31 HE3 0.02 -0.04 -0.02 -0.04 7.59 7.51 2d49A9 TRP 31 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 2d49A9 TRP 31 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.05 2d49A9 TRP 31 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.12 2d49A9 THR 32 H -0.50 0.81 0.39 -0.55 8.28 8.43 2d49A9 THR 32 HA 0.02 0.04 0.72 -0.75 4.39 4.42 2d49A9 THR 32 HB 0.01 0.05 -0.21 -0.04 4.32 4.13 2d49A9 THR 32 HG23 -0.11 0.02 -0.06 -0.04 1.22 1.03 2d49A9 GLN 33 H 0.06 0.10 0.08 -0.55 8.47 8.17 2d49A9 GLN 33 HA -0.06 0.13 0.68 -0.75 4.36 4.35 2d49A9 GLN 33 HB2 0.13 -0.01 0.08 -0.04 2.15 2.31 2d49A9 GLN 33 HB3 0.11 0.08 0.05 -0.04 2.02 2.22 2d49A9 GLN 33 HG2 0.06 0.02 0.03 -0.04 2.40 2.47 2d49A9 GLN 33 HG3 0.21 0.02 0.01 -0.04 2.39 2.58 2d49A9 GLN 33 HE21 0.08 0.02 0.03 -0.04 6.97 7.06 2d49A9 GLN 33 HE22 0.11 0.00 0.02 -0.04 7.69 7.78 2d49A9 ASN 34 H 0.11 0.11 0.11 -0.55 8.53 8.32 2d49A9 ASN 34 HA 0.47 0.05 0.38 -0.75 4.76 4.91 2d49A9 ASN 34 HB2 0.28 -0.06 0.10 -0.04 2.88 3.16 2d49A9 ASN 34 HB3 0.09 0.31 0.26 -0.04 2.79 3.41 2d49A9 ASN 34 HD21 0.16 -0.01 0.02 -0.04 7.03 7.16 2d49A9 ASN 34 HD22 0.10 -0.01 0.05 -0.04 7.74 7.84 2d49A9 GLU 35 H 0.69 0.24 0.25 -0.55 8.60 9.24 2d49A9 GLU 35 HA 0.08 0.11 0.75 -0.75 4.29 4.47 2d49A9 GLU 35 HB2 0.23 0.12 -0.05 -0.04 2.09 2.34 2d49A9 GLU 35 HB3 0.05 -0.04 -0.12 -0.04 1.99 1.84 2d49A9 GLU 35 HG2 0.13 0.12 -0.40 -0.04 2.34 2.15 2d49A9 GLU 35 HG3 0.10 -0.07 -0.10 -0.04 2.34 2.23 2d49A9 ARG 36 H -0.21 0.14 0.08 -0.55 8.46 7.91 2d49A9 ARG 36 HA -1.14 0.11 0.43 -0.75 4.34 2.99 2d49A9 ARG 36 HB2 -0.23 -0.03 0.15 -0.04 1.90 1.75 2d49A9 ARG 36 HB3 -0.35 0.04 -0.02 -0.04 1.80 1.43 2d49A9 ARG 36 HG2 -0.22 0.03 0.01 -0.04 1.67 1.45 2d49A9 ARG 36 HG3 -0.40 0.01 0.02 -0.04 1.67 1.25 2d49A9 ARG 36 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 2d49A9 ARG 36 HD3 -0.10 -0.04 0.04 -0.04 3.22 3.08 2d49A9 PRO 37 HA -0.72 0.01 0.41 -0.51 4.44 3.64 2d49A9 PRO 37 HB2 -1.24 0.03 -0.13 -0.04 2.28 0.89 2d49A9 PRO 37 HB3 -1.93 0.06 0.03 -0.04 2.02 0.15 2d49A9 PRO 37 HG2 -1.71 0.00 0.06 -0.04 2.03 0.34 2d49A9 PRO 37 HG3 -1.51 0.03 0.07 -0.04 2.03 0.57 2d49A9 PRO 37 HD2 -1.66 0.03 0.23 -0.04 3.68 2.24 2d49A9 PRO 37 HD3 -2.95 0.35 0.30 -0.04 3.65 1.31 2d49A9 GLY 38 H -0.68 0.20 0.07 -0.55 8.43 7.48 2d49A9 GLY 38 HA2 -0.58 0.06 0.28 -0.51 4.01 3.26 2d49A9 GLY 38 HA3 -0.47 0.16 0.58 -0.51 4.01 3.77 2d49A9 THR 39 H -0.31 0.15 -0.61 -0.55 8.28 6.96 2d49A9 THR 39 HA -0.09 0.20 0.78 -0.75 4.39 4.54 2d49A9 THR 39 HB -0.16 0.06 -0.03 -0.04 4.32 4.15 2d49A9 THR 39 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.08 2d49A9 SER 40 H -0.13 0.05 0.08 -0.55 8.46 7.91 2d49A9 SER 40 HA -0.02 0.19 0.80 -0.75 4.49 4.71 2d49A9 SER 40 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 2d49A9 SER 40 HB3 0.03 -0.14 0.02 -0.04 3.93 3.80 2d49A9 ASP 41 H 0.01 0.17 0.13 -0.55 8.40 8.17 2d49A9 ASP 41 HA -0.02 0.18 0.30 -0.75 4.63 4.33 2d49A9 ASP 41 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 2d49A9 ASP 41 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.64 2d49A9 VAL 42 H 0.01 -0.05 -0.47 -0.55 8.24 7.18 2d49A9 VAL 42 HA -0.18 0.06 0.35 -0.75 4.13 3.61 2d49A9 VAL 42 HB 0.13 0.00 0.01 -0.04 2.12 2.22 2d49A9 VAL 42 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.67 2d49A9 VAL 42 HG23 -0.25 -0.02 -0.07 -0.04 0.95 0.56 2d49A9 TRP 43 H 0.01 0.16 -0.34 -0.55 7.97 7.26 2d49A9 TRP 43 HA -0.10 0.19 0.60 -0.75 4.62 4.57 2d49A9 TRP 43 HB2 -0.38 -0.13 0.11 -0.04 3.23 2.78 2d49A9 TRP 43 HB3 -0.43 -0.03 -0.14 -0.04 3.23 2.59 2d49A9 TRP 43 HD1 -0.27 -0.03 -0.21 -0.04 7.22 6.66 2d49A9 TRP 43 HE1 0.05 0.07 -0.09 -0.04 10.20 10.18 2d49A9 TRP 43 HE3 -0.01 -0.09 -0.65 -0.04 7.59 6.79 2d49A9 TRP 43 HZ2 -0.08 0.00 -0.06 -0.04 7.44 7.26 2d49A9 TRP 43 HZ3 -0.08 0.26 0.08 -0.04 7.13 7.35 2d49A9 TRP 43 HH2 -0.60 0.04 -0.14 -0.04 7.19 6.46 2d49A9 ALA 44 H 0.24 0.46 0.07 -0.55 8.40 8.62 2d49A9 ALA 44 HA 0.18 0.14 0.89 -0.75 4.34 4.79 2d49A9 ALA 44 HB3 0.03 0.04 -0.06 -0.04 1.41 1.37 2d49A9 ASP 45 H 0.25 0.15 0.13 -0.55 8.40 8.39 2d49A9 ASP 45 HA -0.10 0.19 0.59 -0.75 4.63 4.56 2d49A9 ASP 45 HB2 -0.10 0.02 0.12 -0.04 2.71 2.70 2d49A9 ASP 45 HB3 -0.15 -0.01 0.13 -0.04 2.70 2.63 2d49A9 LYS 46 H -0.02 0.67 0.43 -0.55 8.42 8.95 2d49A9 LYS 46 HA 0.01 0.19 0.89 -0.75 4.32 4.65 2d49A9 LYS 46 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 2d49A9 LYS 46 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 2d49A9 LYS 46 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 2d49A9 LYS 46 HG3 0.01 -0.01 0.20 -0.04 1.46 1.61 2d49A9 LYS 46 HD2 0.02 0.06 -0.00 -0.04 1.69 1.73 2d49A9 LYS 46 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2d49A9 LYS 46 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.93 2d49A9 LYS 46 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 2d49A9 GLY 47 H -0.06 0.16 -0.03 -0.55 8.43 7.96 2d49A9 GLY 47 HA2 -0.03 0.04 0.28 -0.51 4.01 3.78 2d49A9 GLY 47 HA3 -0.03 0.19 0.78 -0.51 4.01 4.44 2d49A9 ALA 48 H -0.04 0.21 0.20 -0.55 8.40 8.22 2d49A9 ALA 48 HA -0.08 0.07 1.09 -0.75 4.34 4.66 2d49A9 ALA 48 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2d49A9 CYS 49 H -0.06 0.62 0.41 -0.55 8.50 8.93 2d49A9 CYS 49 HA -0.03 0.18 0.93 -0.75 4.58 4.91 2d49A9 CYS 49 HB2 -0.05 -0.02 -0.31 -0.04 2.97 2.55 2d49A9 CYS 49 HB3 -0.05 -0.03 -0.39 -0.04 2.97 2.46 2d49A9 GLY 50 H -0.02 0.45 0.23 -0.55 8.43 8.55 2d49A9 GLY 50 HA2 -0.02 0.09 0.83 -0.51 4.01 4.40 2d49A9 GLY 50 HA3 -0.01 0.05 0.30 -0.51 4.01 3.83 2d49A9 THR 51 H -0.02 0.17 0.20 -0.55 8.28 8.08 2d49A9 THR 51 HA -0.01 0.22 0.86 -0.75 4.39 4.70 2d49A9 THR 51 HB -0.02 -0.06 0.01 -0.04 4.32 4.22 2d49A9 THR 51 HG23 -0.03 -0.00 -0.30 -0.04 1.22 0.85 2d49A9 GLY 52 H -0.01 0.13 0.02 -0.55 8.43 8.02 2d49A9 GLY 52 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 2d49A9 GLY 52 HA3 -0.01 0.18 0.58 -0.51 4.01 4.25 2d49A9 SER 53 H -0.01 0.27 0.05 -0.55 8.46 8.22 2d49A9 SER 53 HA -0.00 0.17 0.29 -0.75 4.49 4.19 2d49A9 SER 53 HB2 -0.01 0.01 0.07 -0.04 3.95 3.99 2d49A9 SER 53 HB3 -0.01 0.21 -0.12 -0.04 3.93 3.97